(3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one

C17H26O2 — CID 125027777

IUPAC(3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one
SMILESCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC(=O)[C@H](C)[C@H]3CC[C@@]21C
InChIInChI=1S/C17H26O2/c1-10-12-8-9-17(3)14(11(2)18)5-6-15(17)13(12)4-7-16(10)19/h10,12-15H,4-9H2,1-3H3/t10-,12-,13-,14+,15-,17-/m1/s1
InChIKeyCPKPUIIUQANSBI-WICADLGISA-N
MW262.39 g/mol
LogP3.63
Rot. Bonds1

About (3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one

(3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one (PubChem CID 125027777) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one.

Molecular Properties

Compound Name(3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one
PubChem CID125027777
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one
SMILESCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC(=O)[C@H](C)[C@H]3CC[C@@]21C
InChIInChI=1S/C17H26O2/c1-10-12-8-9-17(3)14(11(2)18)5-6-15(17)13(12)4-7-16(10)19/h10,12-15H,4-9H2,1-3H3/t10-,12-,13-,14+,15-,17-/m1/s1
InChIKeyCPKPUIIUQANSBI-WICADLGISA-N
XLogP3.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one with MolForge

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Related Compounds

(5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 100933268
(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027643
17-acetyl-5,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4094026
(5S,10R,13S,17S)-17-acetyl-5,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 71046316
(1S,3aS,3bS,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 54563184
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(5R,8S,9S,10S,13S,14S,17S)-17-acetyl-5-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157452822
(3S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 176996177
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one?
The IUPAC name of (3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one (CID 125027777) is (3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one.
What is the SMILES notation for (3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one?
The canonical SMILES for (3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one is CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC(=O)[C@H](C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one?
The InChIKey is CPKPUIIUQANSBI-WICADLGISA-N. The full InChI is InChI=1S/C17H26O2/c1-10-12-8-9-17(3)14(11(2)18)5-6-15(17)13(12)4-7-16(10)19/h10,12-15H,4-9H2,1-3H3/t10-,12-,13-,14+,15-,17-/m1/s1.
What are the key properties of (3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one?
(3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one has a molecular weight of 262.39 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one is sourced from PubChem (CID 125027777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).