7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one

C21H34O3 — CID 54356437

IUPAC7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one
SMILESCC(C)C1(C)C=CC2C(C)(CCC3C(O)C(C)(O)CCC32C)C1=O
InChIInChI=1S/C21H34O3/c1-13(2)18(3)10-8-15-19(4)11-12-21(6,24)16(22)14(19)7-9-20(15,5)17(18)23/h8,10,13-16,22,24H,7,9,11-12H2,1-6H3
InChIKeyUJKQLSKDBCRZQW-UHFFFAOYSA-N
MW334.50 g/mol
LogP3.73
Rot. Bonds1

About 7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one

7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one (PubChem CID 54356437) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one.

Molecular Properties

Compound Name7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one
PubChem CID54356437
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one
SMILESCC(C)C1(C)C=CC2C(C)(CCC3C(O)C(C)(O)CCC32C)C1=O
InChIInChI=1S/C21H34O3/c1-13(2)18(3)10-8-15-19(4)11-12-21(6,24)16(22)14(19)7-9-20(15,5)17(18)23/h8,10,13-16,22,24H,7,9,11-12H2,1-6H3
InChIKeyUJKQLSKDBCRZQW-UHFFFAOYSA-N
XLogP3.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
CID 54278318
8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 73190634
(3R,5R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 53476946
(8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 57493600
(1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one
CID 162817009
(3S,5R,8R,9S,10S,13S,14S)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 67680344
(1R,4S,6S)-6-hydroxy-4,6-dimethylbicyclo[2.2.2]octan-2-one
CID 15190336
(1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol
CID 164613753
6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one
CID 73199958
methyl (1R,4aR,4bR,7R,8S,10aS)-7,8-dihydroxy-4a-methyl-7-propan-2-yl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthrene-1-carboxylate
CID 57375943
4-[(3S,5R,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 58572350
(1R,6S,9S)-1-methylbicyclo[4.2.1]non-7-en-9-ol
CID 130927406

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one?
The IUPAC name of 7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one (CID 54356437) is 7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one.
What is the SMILES notation for 7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one?
The canonical SMILES for 7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one is CC(C)C1(C)C=CC2C(C)(CCC3C(O)C(C)(O)CCC32C)C1=O.
What is the InChIKey of 7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one?
The InChIKey is UJKQLSKDBCRZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-13(2)18(3)10-8-15-19(4)11-12-21(6,24)16(22)14(19)7-9-20(15,5)17(18)23/h8,10,13-16,22,24H,7,9,11-12H2,1-6H3.
What are the key properties of 7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one?
7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one has a molecular weight of 334.50 g/mol, XLogP of 3.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one is sourced from PubChem (CID 54356437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).