1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone

C22H34O — CID 121403119

IUPAC1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone
SMILESCC(=O)[C@@H]1CC[C@]2(C)[C@H]3CCC4=C(C)CC[C@@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C22H34O/c1-14-8-11-20(3)16(14)6-7-19-18(20)10-13-21(4)17(15(2)23)9-12-22(19,21)5/h17-19H,6-13H2,1-5H3/t17-,18+,19-,20+,21-,22+/m0/s1
InChIKeyMSCIJTBXYUVGEU-VTJKKSGASA-N
MW314.51 g/mol
LogP5.93
Rot. Bonds1

About 1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone

1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone (PubChem CID 121403119) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is 1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone
PubChem CID121403119
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone
SMILESCC(=O)[C@@H]1CC[C@]2(C)[C@H]3CCC4=C(C)CC[C@@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C22H34O/c1-14-8-11-20(3)16(14)6-7-19-18(20)10-13-21(4)17(15(2)23)9-12-22(19,21)5/h17-19H,6-13H2,1-5H3/t17-,18+,19-,20+,21-,22+/m0/s1
InChIKeyMSCIJTBXYUVGEU-VTJKKSGASA-N
XLogP5.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone with MolForge

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Related Compounds

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CID 163030541
(8S,9S,10R,13S,14S,17S)-17-acetyl-4-bromo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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1-[(3S,8R,9R,10R,13S,14R,17R)-3-hydroxy-6,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124918718
1-[(8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70610899
(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15291378
(9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
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(9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbonitrile
CID 134970664
(10R,13S)-17-(1-fluoroethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
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17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 72585633
ethyl 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-2-oxoacetate
CID 154429395

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone?
The IUPAC name of 1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone (CID 121403119) is 1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone.
What is the SMILES notation for 1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone?
The canonical SMILES for 1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone is CC(=O)[C@@H]1CC[C@]2(C)[C@H]3CCC4=C(C)CC[C@@]4(C)[C@@H]3CC[C@@]12C.
What is the InChIKey of 1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone?
The InChIKey is MSCIJTBXYUVGEU-VTJKKSGASA-N. The full InChI is InChI=1S/C22H34O/c1-14-8-11-20(3)16(14)6-7-19-18(20)10-13-21(4)17(15(2)23)9-12-22(19,21)5/h17-19H,6-13H2,1-5H3/t17-,18+,19-,20+,21-,22+/m0/s1.
What are the key properties of 1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone?
1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone has a molecular weight of 314.51 g/mol, XLogP of 5.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,3bR,5aS,6R,8aR,8bS)-1,3a,5a,8a-tetramethyl-3,3b,4,5,6,7,8,8b,9,10-decahydro-2H-indeno[5,4-e]inden-6-yl]ethanone is sourced from PubChem (CID 121403119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).