CAS 39746-01-5 (3aR,4R,5R,6aS)-4-formyl-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate (HCID 11000244)

기본 정보

CAS: 39746-01-5
표준 SMILES: O=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIKey: NDHMOBCVFGMXRK-FVCCEPFGSA-N
분자식: C15H14O5
평균 분자량: 274.27 g/mol
단동위원소 질량: 274.08412355

이름 및 식별자

우선 이름: (3aR,4R,5R,6aS)-4-formyl-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate
IUPAC: [(3aR,4R,5R,6aS)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
현지명: (-)-코어리알데히드벤조에이트
영어명: (-)-Corey aldehyde benzoate
분자식: C15H14O5
분자량: 274.27

이름 및 동의어

39746-01-5Corey Lactone Aldehyde Benzoate(3aR,4R,5R,6aS)-4-formyl-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate[(3aR,4R,5R,6aS)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate(3aR,4R,5R,6aS)-5-(benzoyloxy)hexahydro-2-oxo-2H-cyclopenta[b]furan-4-carboxaldehydeMFCD02094761Tafluprost Impurity 59orb2283605SCHEMBL1345364DTXSID80451415AKOS015896646HY-W244524

이름 더 보기

(-)-코어리알데히드벤조에이트Travoprost Impurity 16Travoprost Impurity 45COREY ALDEHYDE BENZOATE(-)-Corey aldehyde benzoate(-?)?-?Corey lactone aldehyde benzoate(-)-5-(benzoyloxy)hexahydro-2-oxo-2H-cyclo-penta(-)-5-(benzoyloxy)hexahydro-2-oxo-2H-cyclo -penta3β-Benzoyloxy-2β-carboxaldehyde-5α-hydroxy-1α-cyclopentaneacetic Acid γ-Lactone

(3aR,4R,5R,6aS)-4-formyl-2-oxo-hexahydro-2H-cyclopenta[b]furan-5-yl benzoate[3aR(3aalpha,4alpha,5beta,6aalpha)]-(-)-5-(Benzoyloxy)hexahydro-2-oxo-2H-cyclopenta[b]furan-4-carboxaldehydeAC-24759SY453968CS-0356872T84625(1S,5R,6R,7R)-6-formyl-7-benzoyloxy-2-oxabicyclo[3,3,0]-octan-3-one(1S,5R,6R,7R)-6-formyl-7-benzoyloxy-2-oxabicyclo[3,3,0]octan-3-one

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 69.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 20
형식 전하: 0
복잡도: 412

물리화학적 성질

녹는점: 128 · 128-138 °C(lit.)
끓는 점: 470.4 · 470.4±45.0 °C(Predicted)
밀도: 1.32 · 1.32±0.1 g/cm3(Predicted)
저장 조건: -20 °C · -20°C
용해도: 100 mg/ml; · DMF: >100 mg/ml; DMSO: >100 mg/ml; Ethanol: >5.2 mg/ml; PBS pH 7.2: >4.7 mg/ml
물리적 상태: 결정성 고체
InChI: 1S/C15H14O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7H2/t10-,11-,12+,13-/m1/s1
InChIKey: NDHMOBCVFGMXRK-FVCCEPFGSA-N
SMILES: O=C[C@H]1[C@@H](C[C@@H]2OC(=O)C[C@H]12)OC(=O)c3ccccc3