(1aR,2aS,3S,4R,5aS,7aR)-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 156581632

IUPAC(1aR,2aS,3S,4R,5aS,7aR)-3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one
SMILESCC(C)[C@@]1(O)[C@H](O)C[C@@]2(C)CC(=O)[C@]3(C)O[C@@H]3C[C@@H]21
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/t9-,11+,12+,13+,14-,15-/m0/s1
InChIKeyQXCSOGIPNMVPKI-BBSLFKGGSA-N
MW268.35 g/mol
LogP1.28
Rot. Bonds1

About (1aR,2aS,3S,4R,5aS,7aR)-3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one

(1aR,2aS,3S,4R,5aS,7aR)-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 156581632) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1aR,2aS,3S,4R,5aS,7aR)-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 Name(1aR,2aS,3S,4R,5aS,7aR)-3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one
PubChem CID156581632
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1aR,2aS,3S,4R,5aS,7aR)-3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one
SMILESCC(C)[C@@]1(O)[C@H](O)C[C@@]2(C)CC(=O)[C@]3(C)O[C@@H]3C[C@@H]21
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/t9-,11+,12+,13+,14-,15-/m0/s1
InChIKeyQXCSOGIPNMVPKI-BBSLFKGGSA-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 (1aR,2aS,3S,4R,5aS,7aR)-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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Frequently Asked Questions

What is the IUPAC name of (1aR,2aS,3S,4R,5aS,7aR)-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 (1aR,2aS,3S,4R,5aS,7aR)-3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one (CID 156581632) is (1aR,2aS,3S,4R,5aS,7aR)-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 (1aR,2aS,3S,4R,5aS,7aR)-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 (1aR,2aS,3S,4R,5aS,7aR)-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)[C@@]1(O)[C@H](O)C[C@@]2(C)CC(=O)[C@]3(C)O[C@@H]3C[C@@H]21.
What is the InChIKey of (1aR,2aS,3S,4R,5aS,7aR)-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-BBSLFKGGSA-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/t9-,11+,12+,13+,14-,15-/m0/s1.
What are the key properties of (1aR,2aS,3S,4R,5aS,7aR)-3,4-dihydroxy-5a,7a-dimethyl-3-propan-2-yl-1a,2,2a,4,5,6-hexahydroazuleno[5,6-b]oxiren-7-one?
(1aR,2aS,3S,4R,5aS,7aR)-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 (1aR,2aS,3S,4R,5aS,7aR)-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 156581632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).