(4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one

C17H24O2 — CID 163114690

IUPAC(4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one
SMILESC[C@@]1(CO)CCC[C@]2(C)[C@H]3CCC(=O)C=C3C=C[C@@H]12
InChIInChI=1S/C17H24O2/c1-16(11-18)8-3-9-17(2)14-6-5-13(19)10-12(14)4-7-15(16)17/h4,7,10,14-15,18H,3,5-6,8-9,11H2,1-2H3/t14-,15-,16-,17+/m0/s1
InChIKeyVZTUEQDIHMRLMG-LUKYLMHMSA-N
MW260.38 g/mol
LogP3.27
Rot. Bonds1

About (4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one

(4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one (PubChem CID 163114690) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one
PubChem CID163114690
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one
SMILESC[C@@]1(CO)CCC[C@]2(C)[C@H]3CCC(=O)C=C3C=C[C@@H]12
InChIInChI=1S/C17H24O2/c1-16(11-18)8-3-9-17(2)14-6-5-13(19)10-12(14)4-7-15(16)17/h4,7,10,14-15,18H,3,5-6,8-9,11H2,1-2H3/t14-,15-,16-,17+/m0/s1
InChIKeyVZTUEQDIHMRLMG-LUKYLMHMSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one with MolForge

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Related Compounds

8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one
CID 163114689
(4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 121005456
8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-9-one
CID 163113611
(4bS,8S,8aS,10aS)-8-(hydroxymethyl)-4b,8-dimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
CID 98521291
(4bS)-4b,8,8-trimethyl-3,4,4a,5,6,7-hexahydrofluoren-2-one
CID 11528741
(1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
CID 101027922
[(1R,4aR,4bS)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 25201577
methyl (1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylate
CID 101027918
(8R,9R,13S,17S)-17-acetyl-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 171812717
(8S,9S,10S,13S,14R,17S)-17-hydroxy-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124935692
(4R,4aS,11aR,11bS)-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 134838383
2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
CID 175632081

Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one?
The IUPAC name of (4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one (CID 163114690) is (4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one is C[C@@]1(CO)CCC[C@]2(C)[C@H]3CCC(=O)C=C3C=C[C@@H]12.
What is the InChIKey of (4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one?
The InChIKey is VZTUEQDIHMRLMG-LUKYLMHMSA-N. The full InChI is InChI=1S/C17H24O2/c1-16(11-18)8-3-9-17(2)14-6-5-13(19)10-12(14)4-7-15(16)17/h4,7,10,14-15,18H,3,5-6,8-9,11H2,1-2H3/t14-,15-,16-,17+/m0/s1.
What are the key properties of (4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one?
(4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one has a molecular weight of 260.38 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bR,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-one is sourced from PubChem (CID 163114690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).