(3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one

C14H22O2 — CID 10585146

IUPAC(3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
SMILESC=C[C@H]1[C@H]2C(=O)CC(C)(C)[C@@H]2[C@H](O)C[C@H]1C
InChIInChI=1S/C14H22O2/c1-5-9-8(2)6-10(15)13-12(9)11(16)7-14(13,3)4/h5,8-10,12-13,15H,1,6-7H2,2-4H3/t8-,9-,10-,12+,13-/m1/s1
InChIKeyBOLAYONAPBCYAP-HQPVMZNJSA-N
MW222.33 g/mol
LogP2.42
Rot. Bonds1

About (3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one

(3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one (PubChem CID 10585146) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
PubChem CID10585146
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
SMILESC=C[C@H]1[C@H]2C(=O)CC(C)(C)[C@@H]2[C@H](O)C[C@H]1C
InChIInChI=1S/C14H22O2/c1-5-9-8(2)6-10(15)13-12(9)11(16)7-14(13,3)4/h5,8-10,12-13,15H,1,6-7H2,2-4H3/t8-,9-,10-,12+,13-/m1/s1
InChIKeyBOLAYONAPBCYAP-HQPVMZNJSA-N
XLogP2.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one with MolForge

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Related Compounds

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CID 637008
Teclenone B
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Sesquiterpenes
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CID 10472702
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1-[(2S,3aR,5S,6S,7aS)-2,6-dihydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone
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1-[(1S,3aS,4R,6S,7aS)-4-hydroxy-1-methyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
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(3S,3aS,4S,6R,7aR)-6-hydroxy-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
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11b-Hydroxy-pregn-5-en-3,20-dione
CID 67894675
(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71432136

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one?
The IUPAC name of (3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one (CID 10585146) is (3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one.
What is the SMILES notation for (3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one?
The canonical SMILES for (3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one is C=C[C@H]1[C@H]2C(=O)CC(C)(C)[C@@H]2[C@H](O)C[C@H]1C.
What is the InChIKey of (3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one?
The InChIKey is BOLAYONAPBCYAP-HQPVMZNJSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-9-8(2)6-10(15)13-12(9)11(16)7-14(13,3)4/h5,8-10,12-13,15H,1,6-7H2,2-4H3/t8-,9-,10-,12+,13-/m1/s1.
What are the key properties of (3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one?
(3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7R,7aR)-7-ethenyl-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one is sourced from PubChem (CID 10585146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).