(3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one

C18H28O — CID 10978226

IUPAC(3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESC[C@H]1C[C@H]2C(=CC1=O)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C18H28O/c1-12-10-14-13(11-15(12)19)6-7-16-17(2,3)8-5-9-18(14,16)4/h11-12,14,16H,5-10H2,1-4H3/t12-,14-,16-,18+/m0/s1
InChIKeyQXCOSAQVGPMBNR-WIRVQXDCSA-N
MW260.42 g/mol
LogP4.76
Rot. Bonds

About (3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one

(3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one (PubChem CID 10978226) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is (3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
PubChem CID10978226
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name(3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESC[C@H]1C[C@H]2C(=CC1=O)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C18H28O/c1-12-10-14-13(11-15(12)19)6-7-16-17(2,3)8-5-9-18(14,16)4/h11-12,14,16H,5-10H2,1-4H3/t12-,14-,16-,18+/m0/s1
InChIKeyQXCOSAQVGPMBNR-WIRVQXDCSA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one with MolForge

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Related Compounds

(4bS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene
CID 144894862
(3aR,3bR,5aR,9aS,9bS)-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one
CID 162992082
(2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol
CID 10966872
(4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 14433373
(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
1-ethyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 71434702
(4bS,10aR)-4b,8,8,10a-tetramethyl-1-methylidene-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 135049419
[[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate
CID 140851064
1-[(2R,4aS,4bR,8aR)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 102051967
6-tert-butyl-3-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 66646134
methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate
CID 163109245
bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone
CID 122390296

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The IUPAC name of (3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one (CID 10978226) is (3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one.
What is the SMILES notation for (3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The canonical SMILES for (3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one is C[C@H]1C[C@H]2C(=CC1=O)CC[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The InChIKey is QXCOSAQVGPMBNR-WIRVQXDCSA-N. The full InChI is InChI=1S/C18H28O/c1-12-10-14-13(11-15(12)19)6-7-16-17(2,3)8-5-9-18(14,16)4/h11-12,14,16H,5-10H2,1-4H3/t12-,14-,16-,18+/m0/s1.
What are the key properties of (3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
(3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one has a molecular weight of 260.42 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one is sourced from PubChem (CID 10978226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).