1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one

C21H30O3 — CID 127040192

IUPAC1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one
SMILESCCC(=O)c1cc2c(cc1OC)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C21H30O3/c1-6-16(22)14-11-13-7-8-18-20(2,3)19(23)9-10-21(18,4)15(13)12-17(14)24-5/h11-12,18-19,23H,6-10H2,1-5H3/t18-,19-,21+/m0/s1
InChIKeyWFNAQUOZYGCGDA-IRFCIJBXSA-N
MW330.47 g/mol
LogP4.29
Rot. Bonds3

About 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one

1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one (PubChem CID 127040192) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one
PubChem CID127040192
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one
SMILESCCC(=O)c1cc2c(cc1OC)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C21H30O3/c1-6-16(22)14-11-13-7-8-18-20(2,3)19(23)9-10-21(18,4)15(13)12-17(14)24-5/h11-12,18-19,23H,6-10H2,1-5H3/t18-,19-,21+/m0/s1
InChIKeyWFNAQUOZYGCGDA-IRFCIJBXSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one with MolForge

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Related Compounds

1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]-2-methylpropan-1-one
CID 127042312
(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-N-prop-2-ynyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 127041981
(4bS,7S,8aR)-7-hydroxy-3-methoxy-N-(2-methoxyphenyl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 134141654
[(2S,4aS,10aR)-7-acetyl-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
CID 127038495
(2S,4aS,10aR)-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 135067648
1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 163002569
(4aS,10aR)-7-(hydroxymethyl)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 516395
(2R,4aS,10aR)-2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 100854503
2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 14191448
methyl (1S,4aS,10aR)-7-amino-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658259
[(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
CID 95561924
(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 23643424

Frequently Asked Questions

What is the IUPAC name of 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one?
The IUPAC name of 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one (CID 127040192) is 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one.
What is the SMILES notation for 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one?
The canonical SMILES for 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one is CCC(=O)c1cc2c(cc1OC)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2.
What is the InChIKey of 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one?
The InChIKey is WFNAQUOZYGCGDA-IRFCIJBXSA-N. The full InChI is InChI=1S/C21H30O3/c1-6-16(22)14-11-13-7-8-18-20(2,3)19(23)9-10-21(18,4)15(13)12-17(14)24-5/h11-12,18-19,23H,6-10H2,1-5H3/t18-,19-,21+/m0/s1.
What are the key properties of 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one?
1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one has a molecular weight of 330.47 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one is sourced from PubChem (CID 127040192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).