3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one

C15H24O4 — CID 163160791

IUPAC3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one
SMILESCC(C)C1(O)C(O)CC2(C)CC(=O)C3(C)OC3CC21
InChIInChI=1S/C15H24O4/c1-8(2)15(18)9-5-12-14(4,19-12)10(16)6-13(9,3)7-11(15)17/h8-9,11-12,17-18H,5-7H2,1-4H3
InChIKeyQXCSOGIPNMVPKI-UHFFFAOYSA-N
MW268.35 g/mol
LogP1.28
Rot. Bonds1

About 3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one

3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one (PubChem CID 163160791) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one.

Molecular Properties

Compound Name3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one
PubChem CID163160791
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one
SMILESCC(C)C1(O)C(O)CC2(C)CC(=O)C3(C)OC3CC21
InChIInChI=1S/C15H24O4/c1-8(2)15(18)9-5-12-14(4,19-12)10(16)6-13(9,3)7-11(15)17/h8-9,11-12,17-18H,5-7H2,1-4H3
InChIKeyQXCSOGIPNMVPKI-UHFFFAOYSA-N
XLogP1.28
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one with MolForge

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Launch Full Analysis

Related Compounds

Trichocarotin D
CID 156581632
(1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one
CID 11322725
1-[(1aR,3R,4S,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone
CID 71682853
1-[(1aR,3S,4R,4aR,7R,7aR,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone
CID 71682854
1-[(1aR,3R,4S,4aR,7R,7bS)-3,4-dihydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone
CID 101894738
1-[(1aR,4R,4aR,7R,7bS)-4-hydroxy-4,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-1a-yl]ethanone
CID 101894740

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one?
The IUPAC name of 3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one (CID 163160791) is 3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one.
What is the SMILES notation for 3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one?
The canonical SMILES for 3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one is CC(C)C1(O)C(O)CC2(C)CC(=O)C3(C)OC3CC21.
What is the InChIKey of 3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one?
The InChIKey is QXCSOGIPNMVPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-8(2)15(18)9-5-12-14(4,19-12)10(16)6-13(9,3)7-11(15)17/h8-9,11-12,17-18H,5-7H2,1-4H3.
What are the key properties of 3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one?
3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one has a molecular weight of 268.35 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one is sourced from PubChem (CID 163160791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).