(4aS,7R,8S)-7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one

C20H28O3 — CID 156581821

IUPAC(4aS,7R,8S)-7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
SMILESC=C[C@@]1(C)CCC2=C(C(=O)C=C3C(C)(C)CCC[C@@]32O)[C@H]1OC
InChIInChI=1S/C20H28O3/c1-6-19(4)11-8-13-16(17(19)23-5)14(21)12-15-18(2,3)9-7-10-20(13,15)22/h6,12,17,22H,1,7-11H2,2-5H3/t17-,19+,20+/m1/s1
InChIKeyXSLDQHGHXMMWHY-HOJAQTOUSA-N
MW316.44 g/mol
LogP3.73
Rot. Bonds2

About (4aS,7R,8S)-7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one

(4aS,7R,8S)-7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one (PubChem CID 156581821) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4aS,7R,8S)-7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one.

Molecular Properties

Compound Name(4aS,7R,8S)-7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
PubChem CID156581821
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4aS,7R,8S)-7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
SMILESC=C[C@@]1(C)CCC2=C(C(=O)C=C3C(C)(C)CCC[C@@]32O)[C@H]1OC
InChIInChI=1S/C20H28O3/c1-6-19(4)11-8-13-16(17(19)23-5)14(21)12-15-18(2,3)9-7-10-20(13,15)22/h6,12,17,22H,1,7-11H2,2-5H3/t17-,19+,20+/m1/s1
InChIKeyXSLDQHGHXMMWHY-HOJAQTOUSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8S)-7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one?
The IUPAC name of (4aS,7R,8S)-7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one (CID 156581821) is (4aS,7R,8S)-7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one.
What is the SMILES notation for (4aS,7R,8S)-7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one?
The canonical SMILES for (4aS,7R,8S)-7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one is C=C[C@@]1(C)CCC2=C(C(=O)C=C3C(C)(C)CCC[C@@]32O)[C@H]1OC.
What is the InChIKey of (4aS,7R,8S)-7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one?
The InChIKey is XSLDQHGHXMMWHY-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H28O3/c1-6-19(4)11-8-13-16(17(19)23-5)14(21)12-15-18(2,3)9-7-10-20(13,15)22/h6,12,17,22H,1,7-11H2,2-5H3/t17-,19+,20+/m1/s1.
What are the key properties of (4aS,7R,8S)-7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one?
(4aS,7R,8S)-7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one has a molecular weight of 316.44 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8S)-7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one is sourced from PubChem (CID 156581821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).