1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone

C15H24O2 — CID 134945387

IUPAC1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone
SMILESC=C(C)[C@@H]1CCC2(C)CCC(O)[C@@]2(C(C)=O)C1
InChIInChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(17)15(14,9-12)11(3)16/h12-13,17H,1,5-9H2,2-4H3/t12-,13?,14?,15+/m1/s1
InChIKeyYALFFHSIVPCNLF-URGYJCLVSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds2

About 1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone

1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone (PubChem CID 134945387) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone
PubChem CID134945387
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone
SMILESC=C(C)[C@@H]1CCC2(C)CCC(O)[C@@]2(C(C)=O)C1
InChIInChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(17)15(14,9-12)11(3)16/h12-13,17H,1,5-9H2,2-4H3/t12-,13?,14?,15+/m1/s1
InChIKeyYALFFHSIVPCNLF-URGYJCLVSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone with MolForge

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Related Compounds

2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid
CID 189528
17beta-Hydroxy-5-androsten-3-one
CID 11987715
1-(3-Hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl)ethanone
CID 12308852
Teclenone A
CID 637008
Teclenone B
CID 10354116
1-((3S,3aR,5R,7aS)-Octahydro-3-hydroxy-7a-methyl-5-(1-methylethenyl)-3aH-inden-3a-yl)ethanone
CID 5316283
Pulioplopanone A
CID 44575380
(1R,2'S,3aR,3'aS,5R,6'S,7'S,7aR,7'aS)-2',6'-dihydroxy-3a,3'a,7',7a-tetramethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]spiro[2,3,6,7-tetrahydro-1H-indene-5,3'-2,4,5,6,7,7a-hexahydro-1H-indene]-4-one
CID 145972740
3-hydroxy-3a-methyl-1,2,3,3a,4,5,8,9,9a,9b-decahydro-7H-cyclopenta[a]naphthalen-7-one
CID 4419475
15-Hydroxy-10(14)-oplopen-4-one
CID 11333831
2-[(3R,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid
CID 162885358
Delta(1)(,)(10)-dehydro 19-nordihydrotestosterone
CID 129011074

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone?
The IUPAC name of 1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone (CID 134945387) is 1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone.
What is the SMILES notation for 1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone?
The canonical SMILES for 1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone is C=C(C)[C@@H]1CCC2(C)CCC(O)[C@@]2(C(C)=O)C1.
What is the InChIKey of 1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone?
The InChIKey is YALFFHSIVPCNLF-URGYJCLVSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(17)15(14,9-12)11(3)16/h12-13,17H,1,5-9H2,2-4H3/t12-,13?,14?,15+/m1/s1.
What are the key properties of 1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone?
1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone has a molecular weight of 236.35 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone is sourced from PubChem (CID 134945387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).