1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one

C15H22O2 — CID 10243131

IUPAC1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one
SMILESC=C(CO)C(=O)[C@H]1CCC2=CCC[C@H](C)[C@]21C
InChIInChI=1S/C15H22O2/c1-10(9-16)14(17)13-8-7-12-6-4-5-11(2)15(12,13)3/h6,11,13,16H,1,4-5,7-9H2,2-3H3/t11-,13+,15+/m0/s1
InChIKeyNEUJHRQRRDXWQD-NJZAAPMLSA-N
MW234.34 g/mol
LogP2.88
Rot. Bonds3

About 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one

1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one (PubChem CID 10243131) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one
PubChem CID10243131
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one
SMILESC=C(CO)C(=O)[C@H]1CCC2=CCC[C@H](C)[C@]21C
InChIInChI=1S/C15H22O2/c1-10(9-16)14(17)13-8-7-12-6-4-5-11(2)15(12,13)3/h6,11,13,16H,1,4-5,7-9H2,2-3H3/t11-,13+,15+/m0/s1
InChIKeyNEUJHRQRRDXWQD-NJZAAPMLSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one?
The IUPAC name of 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one (CID 10243131) is 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one?
The canonical SMILES for 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one is C=C(CO)C(=O)[C@H]1CCC2=CCC[C@H](C)[C@]21C.
What is the InChIKey of 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one?
The InChIKey is NEUJHRQRRDXWQD-NJZAAPMLSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(9-16)14(17)13-8-7-12-6-4-5-11(2)15(12,13)3/h6,11,13,16H,1,4-5,7-9H2,2-3H3/t11-,13+,15+/m0/s1.
What are the key properties of 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one?
1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one is sourced from PubChem (CID 10243131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).