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

C15H24O2 — CID 11379368

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

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

1-[(1S,3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone (PubChem CID 11379368) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-[(1S,3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone
PubChem CID11379368
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-[(1S,3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CC[C@H](C(C)=O)[C@@]2(O)C1
InChIInChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(11(3)16)15(14,17)9-12/h12-13,17H,1,5-9H2,2-4H3/t12-,13-,14+,15+/m1/s1
InChIKeyDWZSDBDQXJJWHQ-KBXIAJHMSA-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-[(1S,3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone?
The IUPAC name of 1-[(1S,3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone (CID 11379368) is 1-[(1S,3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone?
The canonical SMILES for 1-[(1S,3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone is C=C(C)[C@@H]1CC[C@@]2(C)CC[C@H](C(C)=O)[C@@]2(O)C1.
What is the InChIKey of 1-[(1S,3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone?
The InChIKey is DWZSDBDQXJJWHQ-KBXIAJHMSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(11(3)16)15(14,17)9-12/h12-13,17H,1,5-9H2,2-4H3/t12-,13-,14+,15+/m1/s1.
What are the key properties of 1-[(1S,3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone?
1-[(1S,3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-1-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-[(1S,3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone is sourced from PubChem (CID 11379368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).