(1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol

C15H26O3 — CID 71499914

IUPAC(1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol
SMILESCC(C)[C@@]12C[C@@H](O)[C@@](C)(O)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]1O2
InChIInChI=1S/C15H26O3/c1-8(2)15-7-11(16)14(4,17)10-6-5-9(3)12(10)13(15)18-15/h8-13,16-17H,5-7H2,1-4H3/t9-,10-,11-,12-,13+,14+,15+/m1/s1
InChIKeyBIQSJVGDYFACST-RYNURCMISA-N
MW254.37 g/mol
LogP1.96
Rot. Bonds1

About (1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol

(1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol (PubChem CID 71499914) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol.

Molecular Properties

Compound Name(1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol
PubChem CID71499914
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol
SMILESCC(C)[C@@]12C[C@@H](O)[C@@](C)(O)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]1O2
InChIInChI=1S/C15H26O3/c1-8(2)15-7-11(16)14(4,17)10-6-5-9(3)12(10)13(15)18-15/h8-13,16-17H,5-7H2,1-4H3/t9-,10-,11-,12-,13+,14+,15+/m1/s1
InChIKeyBIQSJVGDYFACST-RYNURCMISA-N
XLogP1.96
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol?
The IUPAC name of (1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol (CID 71499914) is (1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol.
What is the SMILES notation for (1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol?
The canonical SMILES for (1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol is CC(C)[C@@]12C[C@@H](O)[C@@](C)(O)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]1O2.
What is the InChIKey of (1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol?
The InChIKey is BIQSJVGDYFACST-RYNURCMISA-N. The full InChI is InChI=1S/C15H26O3/c1-8(2)15-7-11(16)14(4,17)10-6-5-9(3)12(10)13(15)18-15/h8-13,16-17H,5-7H2,1-4H3/t9-,10-,11-,12-,13+,14+,15+/m1/s1.
What are the key properties of (1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol?
(1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol has a molecular weight of 254.37 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3R,4S,4aR,7R,7aR,7bS)-4,7-dimethyl-1a-propan-2-yl-2,3,4a,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxirene-3,4-diol is sourced from PubChem (CID 71499914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).