(5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one

C15H24O4 — CID 45102166

IUPAC(5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one
SMILESCC1=C2C[C@H](C(C)(C)O)[C@H](O)C[C@H](C)[C@@]2(O)CC1=O
InChIInChI=1S/C15H24O4/c1-8-5-12(16)11(14(3,4)18)6-10-9(2)13(17)7-15(8,10)19/h8,11-12,16,18-19H,5-7H2,1-4H3/t8-,11-,12+,15-/m0/s1
InChIKeyBMNVAUVOOUYDDR-VCJARVCASA-N
MW268.35 g/mol
LogP1.18
Rot. Bonds1

About (5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one

(5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one (PubChem CID 45102166) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one.

Molecular Properties

Compound Name(5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one
PubChem CID45102166
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one
SMILESCC1=C2C[C@H](C(C)(C)O)[C@H](O)C[C@H](C)[C@@]2(O)CC1=O
InChIInChI=1S/C15H24O4/c1-8-5-12(16)11(14(3,4)18)6-10-9(2)13(17)7-15(8,10)19/h8,11-12,16,18-19H,5-7H2,1-4H3/t8-,11-,12+,15-/m0/s1
InChIKeyBMNVAUVOOUYDDR-VCJARVCASA-N
XLogP1.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one?
The IUPAC name of (5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one (CID 45102166) is (5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one.
What is the SMILES notation for (5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one?
The canonical SMILES for (5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one is CC1=C2C[C@H](C(C)(C)O)[C@H](O)C[C@H](C)[C@@]2(O)CC1=O.
What is the InChIKey of (5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one?
The InChIKey is BMNVAUVOOUYDDR-VCJARVCASA-N. The full InChI is InChI=1S/C15H24O4/c1-8-5-12(16)11(14(3,4)18)6-10-9(2)13(17)7-15(8,10)19/h8,11-12,16,18-19H,5-7H2,1-4H3/t8-,11-,12+,15-/m0/s1.
What are the key properties of (5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one?
(5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one has a molecular weight of 268.35 g/mol, XLogP of 1.18, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,8S,8aS)-6,8a-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one is sourced from PubChem (CID 45102166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).