(4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one

C18H30O2 — CID 10684025

IUPAC(4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one
SMILESC[C@@H]1CC[C@H]2[C@@](C)(CC[C@H]3C(=O)CCC[C@]23C)[C@@H]1CO
InChIInChI=1S/C18H30O2/c1-12-6-7-16-17(2)9-4-5-15(20)13(17)8-10-18(16,3)14(12)11-19/h12-14,16,19H,4-11H2,1-3H3/t12-,13+,14-,16-,17+,18+/m1/s1
InChIKeySRXWVWBYNUYCER-JZUIEXCESA-N
MW278.44 g/mol
LogP3.82
Rot. Bonds1

About (4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one

(4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one (PubChem CID 10684025) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one.

Molecular Properties

Compound Name(4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one
PubChem CID10684025
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one
SMILESC[C@@H]1CC[C@H]2[C@@](C)(CC[C@H]3C(=O)CCC[C@]23C)[C@@H]1CO
InChIInChI=1S/C18H30O2/c1-12-6-7-16-17(2)9-4-5-15(20)13(17)8-10-18(16,3)14(12)11-19/h12-14,16,19H,4-11H2,1-3H3/t12-,13+,14-,16-,17+,18+/m1/s1
InChIKeySRXWVWBYNUYCER-JZUIEXCESA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one with MolForge

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Related Compounds

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methyl (5R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-methylidene-4-oxo-1,2,3,5,6,7,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-8-carboxylate
CID 10688836
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7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
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(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
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2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
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(1R,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 91481891

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one?
The IUPAC name of (4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one (CID 10684025) is (4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one.
What is the SMILES notation for (4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one?
The canonical SMILES for (4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one is C[C@@H]1CC[C@H]2[C@@](C)(CC[C@H]3C(=O)CCC[C@]23C)[C@@H]1CO.
What is the InChIKey of (4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one?
The InChIKey is SRXWVWBYNUYCER-JZUIEXCESA-N. The full InChI is InChI=1S/C18H30O2/c1-12-6-7-16-17(2)9-4-5-15(20)13(17)8-10-18(16,3)14(12)11-19/h12-14,16,19H,4-11H2,1-3H3/t12-,13+,14-,16-,17+,18+/m1/s1.
What are the key properties of (4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one?
(4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one has a molecular weight of 278.44 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,7R,8R,8aR,10aR)-8-(hydroxymethyl)-4a,7,8a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-one is sourced from PubChem (CID 10684025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).