(3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one

C21H28O2 — CID 132918690

IUPAC(3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C=CC(=O)C=C4C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O2/c1-13-12-15(23)6-10-21(13)11-7-16-18-5-4-17(14(2)22)20(18,3)9-8-19(16)21/h6,10,12,16-19H,4-5,7-9,11H2,1-3H3/t16-,17+,18-,19-,20+,21+/m0/s1
InChIKeyNGSFZYRBMZMBTR-NXMWLWCLSA-N
MW312.45 g/mol
LogP4.50
Rot. Bonds1

About (3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one

(3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 132918690) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

Compound Name(3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID132918690
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C=CC(=O)C=C4C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O2/c1-13-12-15(23)6-10-21(13)11-7-16-18-5-4-17(14(2)22)20(18,3)9-8-19(16)21/h6,10,12,16-19H,4-5,7-9,11H2,1-3H3/t16-,17+,18-,19-,20+,21+/m0/s1
InChIKeyNGSFZYRBMZMBTR-NXMWLWCLSA-N
XLogP4.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154094344
(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
(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,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
(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,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 90768437
(8S,9S,10R,13S,14S,17S)-17-acetyl-1,2,10,13-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70447258
(8S,9R,10S,13S,17S)-17-acetyl-6-chloro-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 129095048
(8S,9S,10R,13S,14S,17S)-17-acetyl-2,2,10,13-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22213208
(8S,9S,10S,13S,14S,17S)-17-acetyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10313695
1-(10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 541030

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one?
The IUPAC name of (3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one (CID 132918690) is (3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one.
What is the SMILES notation for (3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one?
The canonical SMILES for (3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C=CC(=O)C=C4C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one?
The InChIKey is NGSFZYRBMZMBTR-NXMWLWCLSA-N. The full InChI is InChI=1S/C21H28O2/c1-13-12-15(23)6-10-21(13)11-7-16-18-5-4-17(14(2)22)20(18,3)9-8-19(16)21/h6,10,12,16-19H,4-5,7-9,11H2,1-3H3/t16-,17+,18-,19-,20+,21+/m0/s1.
What are the key properties of (3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one?
(3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one has a molecular weight of 312.45 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one is sourced from PubChem (CID 132918690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).