(1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one

C15H24O2 — CID 11085792

IUPAC(1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one
SMILESCC1=CC[C@@H]2[C@@H](C(C)(C)O)CC[C@@]2(C)CC1=O
InChIInChI=1S/C15H24O2/c1-10-5-6-12-11(14(2,3)17)7-8-15(12,4)9-13(10)16/h5,11-12,17H,6-9H2,1-4H3/t11-,12+,15-/m0/s1
InChIKeyQLPFFALFRHDBQD-ZOWXZIJZSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds1

About (1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one

(1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one (PubChem CID 11085792) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one.

Molecular Properties

Compound Name(1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one
PubChem CID11085792
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one
SMILESCC1=CC[C@@H]2[C@@H](C(C)(C)O)CC[C@@]2(C)CC1=O
InChIInChI=1S/C15H24O2/c1-10-5-6-12-11(14(2,3)17)7-8-15(12,4)9-13(10)16/h5,11-12,17H,6-9H2,1-4H3/t11-,12+,15-/m0/s1
InChIKeyQLPFFALFRHDBQD-ZOWXZIJZSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one?
The IUPAC name of (1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one (CID 11085792) is (1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one.
What is the SMILES notation for (1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one?
The canonical SMILES for (1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one is CC1=CC[C@@H]2[C@@H](C(C)(C)O)CC[C@@]2(C)CC1=O.
What is the InChIKey of (1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one?
The InChIKey is QLPFFALFRHDBQD-ZOWXZIJZSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-5-6-12-11(14(2,3)17)7-8-15(12,4)9-13(10)16/h5,11-12,17H,6-9H2,1-4H3/t11-,12+,15-/m0/s1.
What are the key properties of (1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one?
(1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one has a molecular weight of 236.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one is sourced from PubChem (CID 11085792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).