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(8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2-prop-2-enoxycarbonyloxy-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl) 6-chloro-9b-hydroxy-5-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2-carboxylate

HCID 178459893
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
C=CCOC(=O)OC1C(C)=CC2C(C(C)C)CCC(C)C2(O)C1OC(=O)C1CC2(O)c3cccc(Cl)c3N(C)OC2N1
InChIKey
OQJQGDSHLGFCMZ-UHFFFAOYSA-N
Molecular formula
C31H41ClN2O8
Average molar mass
605.1 g/mol
Monoisotopic mass
604.255144

Names & identifiers

IUPAC
(8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2-prop-2-enoxycarbonyloxy-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl) 6-chloro-9b-hydroxy-5-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2-carboxylate

Database identifiers

PubChem CID
85097970

Properties

Computed structural properties

XLogP
5
Topological polar surface area
127 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
10
Rotatable bonds
9
Heavy atoms
42
Formal charge
0
Complexity
1,090

Related reactions

1 records
New reaction record
HRID 316889 reaction equation
HRID 316889As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

Compound notes

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