(4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one

C21H30O3 — CID 169218692

IUPAC(4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one
SMILESCOc1c(O)c(C(C)C)cc2c1[C@@]1(C)CCCC(C)(C)[C@@H]1C(=O)C2
InChIInChI=1S/C21H30O3/c1-12(2)14-10-13-11-15(22)19-20(3,4)8-7-9-21(19,5)16(13)18(24-6)17(14)23/h10,12,19,23H,7-9,11H2,1-6H3/t19-,21+/m0/s1
InChIKeyGOWGTYTVWJDZTJ-PZJWPPBQSA-N
MW330.47 g/mol
LogP4.73
Rot. Bonds2

About (4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one

(4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one (PubChem CID 169218692) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one.

Molecular Properties

Compound Name(4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one
PubChem CID169218692
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one
SMILESCOc1c(O)c(C(C)C)cc2c1[C@@]1(C)CCCC(C)(C)[C@@H]1C(=O)C2
InChIInChI=1S/C21H30O3/c1-12(2)14-10-13-11-15(22)19-20(3,4)8-7-9-21(19,5)16(13)18(24-6)17(14)23/h10,12,19,23H,7-9,11H2,1-6H3/t19-,21+/m0/s1
InChIKeyGOWGTYTVWJDZTJ-PZJWPPBQSA-N
XLogP4.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one with MolForge

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Related Compounds

(4bR,8aS)-4b-(iodomethyl)-3,4-dimethoxy-8,8-dimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one
CID 171450104
(4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
CID 15786128
(4bS,8aR,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
CID 162899516
(4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
CID 162899517
(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol
CID 5319391
(4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one
CID 11581288
3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol
CID 74376445
(4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
CID 71676383
[(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate
CID 177108058
5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 14314747
methyl (4aS,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
CID 162996819
methyl (1R,4aS,10aR)-5,6-dimethoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 11731845

Frequently Asked Questions

What is the IUPAC name of (4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one?
The IUPAC name of (4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one (CID 169218692) is (4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one.
What is the SMILES notation for (4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one?
The canonical SMILES for (4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one is COc1c(O)c(C(C)C)cc2c1[C@@]1(C)CCCC(C)(C)[C@@H]1C(=O)C2.
What is the InChIKey of (4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one?
The InChIKey is GOWGTYTVWJDZTJ-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H30O3/c1-12(2)14-10-13-11-15(22)19-20(3,4)8-7-9-21(19,5)16(13)18(24-6)17(14)23/h10,12,19,23H,7-9,11H2,1-6H3/t19-,21+/m0/s1.
What are the key properties of (4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one?
(4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one has a molecular weight of 330.47 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one is sourced from PubChem (CID 169218692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).