(3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one

C15H24O2 — CID 15786167

IUPAC(3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
SMILESC[C@H]1CC(=O)C2=C1C[C@H](C(C)(C)O)CC[C@@H]2C
InChIInChI=1S/C15H24O2/c1-9-5-6-11(15(3,4)17)8-12-10(2)7-13(16)14(9)12/h9-11,17H,5-8H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyCKROUOLVUCKMJT-GARJFASQSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds1

About (3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one

(3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one (PubChem CID 15786167) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one.

Molecular Properties

Compound Name(3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
PubChem CID15786167
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
SMILESC[C@H]1CC(=O)C2=C1C[C@H](C(C)(C)O)CC[C@@H]2C
InChIInChI=1S/C15H24O2/c1-9-5-6-11(15(3,4)17)8-12-10(2)7-13(16)14(9)12/h9-11,17H,5-8H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyCKROUOLVUCKMJT-GARJFASQSA-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 (3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one?
The IUPAC name of (3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one (CID 15786167) is (3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one.
What is the SMILES notation for (3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one?
The canonical SMILES for (3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one is C[C@H]1CC(=O)C2=C1C[C@H](C(C)(C)O)CC[C@@H]2C.
What is the InChIKey of (3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one?
The InChIKey is CKROUOLVUCKMJT-GARJFASQSA-N. The full InChI is InChI=1S/C15H24O2/c1-9-5-6-11(15(3,4)17)8-12-10(2)7-13(16)14(9)12/h9-11,17H,5-8H2,1-4H3/t9-,10-,11+/m0/s1.
What are the key properties of (3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one?
(3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-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 (3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one is sourced from PubChem (CID 15786167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).