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

C15H24O2 — CID 14446660

IUPAC(1R,3aS,8aS)-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+/m1/s1
InChIKeyGOLVWBBRGXFBMA-NFAWXSAZSA-N
MW236.35 g/mol
LogP2.96
Rot. Bonds2

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

(1R,3aS,8aS)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one (PubChem CID 14446660) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1R,3aS,8aS)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one.

Molecular Properties

Compound Name(1R,3aS,8aS)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one
PubChem CID14446660
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1R,3aS,8aS)-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+/m1/s1
InChIKeyGOLVWBBRGXFBMA-NFAWXSAZSA-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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Related Compounds

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(1R,3aS,8aR)-6-(hydroxymethyl)-8a-methyl-1-propan-2-yl-1,2,3,3a,7,8-hexahydroazulen-4-one
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(2R,7S,8R,11R,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-8,11-dimethyltetracyclo[6.6.0.01,11.02,7]tetradec-3-en-14-one
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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,8aS)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one?
The IUPAC name of (1R,3aS,8aS)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one (CID 14446660) is (1R,3aS,8aS)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one.
What is the SMILES notation for (1R,3aS,8aS)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one?
The canonical SMILES for (1R,3aS,8aS)-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 (1R,3aS,8aS)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one?
The InChIKey is GOLVWBBRGXFBMA-NFAWXSAZSA-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+/m1/s1.
What are the key properties of (1R,3aS,8aS)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one?
(1R,3aS,8aS)-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 (1R,3aS,8aS)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one is sourced from PubChem (CID 14446660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).