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

C15H24O2 — CID 162908021

IUPAC1-[(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
SMILESC=C(C)[C@@H]1C[C@@H](O)[C@]2(C(C)=O)CC[C@H](C)[C@@H]2C1
InChIInChI=1S/C15H24O2/c1-9(2)12-7-13-10(3)5-6-15(13,11(4)16)14(17)8-12/h10,12-14,17H,1,5-8H2,2-4H3/t10-,12-,13-,14+,15-/m0/s1
InChIKeyLFAYEJZQNPMJBD-RCXZEQIESA-N
MW236.35 g/mol
LogP2.95
Rot. Bonds2

About 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

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 (PubChem CID 162908021) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID162908021
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-[(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
SMILESC=C(C)[C@@H]1C[C@@H](O)[C@]2(C(C)=O)CC[C@H](C)[C@@H]2C1
InChIInChI=1S/C15H24O2/c1-9(2)12-7-13-10(3)5-6-15(13,11(4)16)14(17)8-12/h10,12-14,17H,1,5-8H2,2-4H3/t10-,12-,13-,14+,15-/m0/s1
InChIKeyLFAYEJZQNPMJBD-RCXZEQIESA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 162908021) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@@H]1C[C@@H](O)[C@]2(C(C)=O)CC[C@H](C)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is LFAYEJZQNPMJBD-RCXZEQIESA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)12-7-13-10(3)5-6-15(13,11(4)16)14(17)8-12/h10,12-14,17H,1,5-8H2,2-4H3/t10-,12-,13-,14+,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 236.35 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162908021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).