2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one

C20H32O3 — CID 163027027

IUPAC2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
SMILESCC(C)C1(O)C=C2C(=O)CC3C(C)(C)C(O)CCC3(C)C2CC1
InChIInChI=1S/C20H32O3/c1-12(2)20(23)9-6-14-13(11-20)15(21)10-16-18(3,4)17(22)7-8-19(14,16)5/h11-12,14,16-17,22-23H,6-10H2,1-5H3
InChIKeyMUNNLJBISOHONF-UHFFFAOYSA-N
MW320.47 g/mol
LogP3.49
Rot. Bonds1

About 2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one

2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one (PubChem CID 163027027) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one.

Molecular Properties

Compound Name2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
PubChem CID163027027
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
SMILESCC(C)C1(O)C=C2C(=O)CC3C(C)(C)C(O)CCC3(C)C2CC1
InChIInChI=1S/C20H32O3/c1-12(2)20(23)9-6-14-13(11-20)15(21)10-16-18(3,4)17(22)7-8-19(14,16)5/h11-12,14,16-17,22-23H,6-10H2,1-5H3
InChIKeyMUNNLJBISOHONF-UHFFFAOYSA-N
XLogP3.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
CID 102251005
(1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 124871204
(1R,4aS,4bR,7S,10aR)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 26080058
4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol
CID 102239715
(4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
CID 122182594
7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one
CID 162996742
(2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
CID 154827882
2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163115438
1-[(2R,4aS,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethanone
CID 643002
(3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22213306
(2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 10108282
4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate
CID 75179831

Frequently Asked Questions

What is the IUPAC name of 2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The IUPAC name of 2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one (CID 163027027) is 2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one.
What is the SMILES notation for 2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The canonical SMILES for 2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one is CC(C)C1(O)C=C2C(=O)CC3C(C)(C)C(O)CCC3(C)C2CC1.
What is the InChIKey of 2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The InChIKey is MUNNLJBISOHONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-12(2)20(23)9-6-14-13(11-20)15(21)10-16-18(3,4)17(22)7-8-19(14,16)5/h11-12,14,16-17,22-23H,6-10H2,1-5H3.
What are the key properties of 2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one has a molecular weight of 320.47 g/mol, XLogP of 3.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one is sourced from PubChem (CID 163027027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).