(1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one

C15H24O2 — CID 11031884

IUPAC(1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one
SMILESCC(C)[C@@H]1CC[C@@]2(C)C(=O)CCC(CO)=C[C@@H]12
InChIInChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8,10,12-13,16H,4-7,9H2,1-3H3/t12-,13-,15+/m0/s1
InChIKeyGOLVWBBRGXFBMA-KCQAQPDRSA-N
MW236.35 g/mol
LogP2.96
Rot. Bonds2

About (1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one

(1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one (PubChem CID 11031884) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one.

Molecular Properties

Compound Name(1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one
PubChem CID11031884
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one
SMILESCC(C)[C@@H]1CC[C@@]2(C)C(=O)CCC(CO)=C[C@@H]12
InChIInChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8,10,12-13,16H,4-7,9H2,1-3H3/t12-,13-,15+/m0/s1
InChIKeyGOLVWBBRGXFBMA-KCQAQPDRSA-N
XLogP2.96
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 ≤ 52.96
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 (1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one?
The IUPAC name of (1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one (CID 11031884) is (1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one.
What is the SMILES notation for (1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one?
The canonical SMILES for (1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one is CC(C)[C@@H]1CC[C@@]2(C)C(=O)CCC(CO)=C[C@@H]12.
What is the InChIKey of (1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one?
The InChIKey is GOLVWBBRGXFBMA-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8,10,12-13,16H,4-7,9H2,1-3H3/t12-,13-,15+/m0/s1.
What are the key properties of (1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one?
(1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one has a molecular weight of 236.35 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one is sourced from PubChem (CID 11031884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).