(1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one

C15H22O2 — CID 122384787

IUPAC(1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
SMILESC[C@H]1CCCC2=CC(=O)[C@H]3[C@H]([C@]3(C)CO)[C@@]21C
InChIInChI=1S/C15H22O2/c1-9-5-4-6-10-7-11(17)12-13(15(9,10)3)14(12,2)8-16/h7,9,12-13,16H,4-6,8H2,1-3H3/t9-,12-,13+,14+,15+/m0/s1
InChIKeyLIVASJQCBXDCNE-NJEAUENSSA-N
MW234.34 g/mol
LogP2.57
Rot. Bonds1

About (1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one

(1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one (PubChem CID 122384787) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one.

Molecular Properties

Compound Name(1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
PubChem CID122384787
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
SMILESC[C@H]1CCCC2=CC(=O)[C@H]3[C@H]([C@]3(C)CO)[C@@]21C
InChIInChI=1S/C15H22O2/c1-9-5-4-6-10-7-11(17)12-13(15(9,10)3)14(12,2)8-16/h7,9,12-13,16H,4-6,8H2,1-3H3/t9-,12-,13+,14+,15+/m0/s1
InChIKeyLIVASJQCBXDCNE-NJEAUENSSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one?
The IUPAC name of (1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one (CID 122384787) is (1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one.
What is the SMILES notation for (1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one?
The canonical SMILES for (1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one is C[C@H]1CCCC2=CC(=O)[C@H]3[C@H]([C@]3(C)CO)[C@@]21C.
What is the InChIKey of (1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one?
The InChIKey is LIVASJQCBXDCNE-NJEAUENSSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-5-4-6-10-7-11(17)12-13(15(9,10)3)14(12,2)8-16/h7,9,12-13,16H,4-6,8H2,1-3H3/t9-,12-,13+,14+,15+/m0/s1.
What are the key properties of (1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one?
(1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,7S,7aS,7bS)-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one is sourced from PubChem (CID 122384787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).