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

C22H32O3 — CID 127042312

IUPAC1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]-2-methylpropan-1-one
SMILESCOc1cc2c(cc1C(=O)C(C)C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C22H32O3/c1-13(2)20(24)15-11-14-7-8-18-21(3,4)19(23)9-10-22(18,5)16(14)12-17(15)25-6/h11-13,18-19,23H,7-10H2,1-6H3/t18-,19-,22+/m0/s1
InChIKeyTWYPTLKLGCNVDB-CNNODRBYSA-N
MW344.50 g/mol
LogP4.53
Rot. Bonds3

About 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

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 (PubChem CID 127042312) has the molecular formula C22H32O3 and a molecular weight of 344.50 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]-2-methylpropan-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]-2-methylpropan-1-one
PubChem CID127042312
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]-2-methylpropan-1-one
SMILESCOc1cc2c(cc1C(=O)C(C)C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C22H32O3/c1-13(2)20(24)15-11-14-7-8-18-21(3,4)19(23)9-10-22(18,5)16(14)12-17(15)25-6/h11-13,18-19,23H,7-10H2,1-6H3/t18-,19-,22+/m0/s1
InChIKeyTWYPTLKLGCNVDB-CNNODRBYSA-N
XLogP4.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.53
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]-2-methylpropan-1-one with MolForge

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Related Compounds

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CID 13412789
8-O-Methyltetrangomycin
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1-Methoxy-9,10-anthracenedione
CID 6707
MM 47755
CID 164046
Sugiol
CID 94162
6-Hydroxy-1,1,4A-trimethyl-7-(propan-2-YL)-1,2,3,4,4A,9,10,10A-octahydrophenanthren-9-one
CID 275529
9,10-Anthracenedione, 1,5-dimethoxy-
CID 22952
Prexanthoperol
CID 628742
4'-(4-Hydroxybutoxy)-3'-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)biphenyl-4-carboxylic acid
CID 16661643
4'-(3-Hydroxypropoxy)-3'-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)biphenyl-4-carboxylic acid
CID 16661644
2-Formyl-17beta-estradiol
CID 9994980
2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 14191448

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]-2-methylpropan-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]-2-methylpropan-1-one (CID 127042312) is 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.
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]-2-methylpropan-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]-2-methylpropan-1-one is COc1cc2c(cc1C(=O)C(C)C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C.
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]-2-methylpropan-1-one?
The InChIKey is TWYPTLKLGCNVDB-CNNODRBYSA-N. The full InChI is InChI=1S/C22H32O3/c1-13(2)20(24)15-11-14-7-8-18-21(3,4)19(23)9-10-22(18,5)16(14)12-17(15)25-6/h11-13,18-19,23H,7-10H2,1-6H3/t18-,19-,22+/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]-2-methylpropan-1-one?
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 has a molecular weight of 344.50 g/mol, XLogP of 4.53, 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]-2-methylpropan-1-one is sourced from PubChem (CID 127042312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).