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HCID 44461Erstellt: 4. November 2026

(3R,5S,6S,7R)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol

Diolepoxide 2 · (+)-(R,S,S,R)-Benzo[a]pyrene diol epoxide · (7R,8S,9S,10R)-7,8,9,10-Tetrahydro-7,8-dihydroxy-9,10-epoxybenzo[a]pyrene · (7R,8S,8aS,9aR)-7,8,8a,9a-Tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol · Benzo[10,11]chryseno[3,4-b]oxirene-7,8-diol, 7,8,8a,9a-tetrahydro-, (7R,8S,8aS,9aR)-

https://huagongshe.com/de/chemical/44461

Molekülstruktur von (3R,5S,6S,7R)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol

Identifikatoren & physikalische Daten

CAS No.58917-67-2
SummenformelC20H14O3
Durchschnittliche Molmasse302,3 g/mol
Monoisotopische Masse302,0942943 g/mol
SMILESO[C@@H]1[C@@H]2O[C@@H]2c2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O
InChIKeyDQEPMTIXHXSFOR-WCIQWLHISA-N
PubChem CID44461
ChEMBLCHEMBL1743211
EC No.999-869-5
DTXSIDDTXSID0040967

Chemische & physikalische Eigenschaften

XLogP2,9
Polarare Oberfläche (TPSA)53
H-Brücken-Donoren2
H-Brücken-Akzeptoren3
Frei drehbare Bindungen0
Schwere Atome23
Formalladung0
Komplexität507
PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
Schmelzpunkt227°C (rough estimate)
Siedepunkt383.36°C (rough estimate)
Dichte1.2559 (rough estimate)
Brechungsindex1.4618 (estimate)
pKa (Säurekonstante)13.50±0.40(Predicted)

Sicherheit & Vorschriften

GHS-EinstufungDangerH317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]P203, P261, P272, P273, P280, P302+P352, P318, P321, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
GefahrenübersichtSee POLYCYCLIC AROMATIC HYDROCARBONS.
Hazard Classes and CategoriesSkin Sens. 1 (100%)