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

C15H26O3 — CID 72713580

IUPAC(1aR,2aS,4R,5S,5aS,7aS)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-4,5-diol
SMILESCC(C)[C@@]1(O)[C@H](O)C[C@@]2(C)C[C@H]3O[C@@]3(C)CC[C@@H]21
InChIInChI=1S/C15H26O3/c1-9(2)15(17)10-5-6-14(4)12(18-14)8-13(10,3)7-11(15)16/h9-12,16-17H,5-8H2,1-4H3/t10-,11+,12+,13-,14-,15-/m0/s1
InChIKeyKZIYMGXPOZNBKF-RHTUOURWSA-N
MW254.37 g/mol
LogP2.10
Rot. Bonds1

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

(1aR,2aS,4R,5S,5aS,7aS)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-4,5-diol (PubChem CID 72713580) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1aR,2aS,4R,5S,5aS,7aS)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-4,5-diol.

Molecular Properties

Compound Name(1aR,2aS,4R,5S,5aS,7aS)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-4,5-diol
PubChem CID72713580
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1aR,2aS,4R,5S,5aS,7aS)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-4,5-diol
SMILESCC(C)[C@@]1(O)[C@H](O)C[C@@]2(C)C[C@H]3O[C@@]3(C)CC[C@@H]21
InChIInChI=1S/C15H26O3/c1-9(2)15(17)10-5-6-14(4)12(18-14)8-13(10,3)7-11(15)16/h9-12,16-17H,5-8H2,1-4H3/t10-,11+,12+,13-,14-,15-/m0/s1
InChIKeyKZIYMGXPOZNBKF-RHTUOURWSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1aR,2aS,4R,5S,5aS,7aS)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-4,5-diol?
The IUPAC name of (1aR,2aS,4R,5S,5aS,7aS)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-4,5-diol (CID 72713580) is (1aR,2aS,4R,5S,5aS,7aS)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-4,5-diol.
What is the SMILES notation for (1aR,2aS,4R,5S,5aS,7aS)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-4,5-diol?
The canonical SMILES for (1aR,2aS,4R,5S,5aS,7aS)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-4,5-diol is CC(C)[C@@]1(O)[C@H](O)C[C@@]2(C)C[C@H]3O[C@@]3(C)CC[C@@H]21.
What is the InChIKey of (1aR,2aS,4R,5S,5aS,7aS)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-4,5-diol?
The InChIKey is KZIYMGXPOZNBKF-RHTUOURWSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)15(17)10-5-6-14(4)12(18-14)8-13(10,3)7-11(15)16/h9-12,16-17H,5-8H2,1-4H3/t10-,11+,12+,13-,14-,15-/m0/s1.
What are the key properties of (1aR,2aS,4R,5S,5aS,7aS)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-4,5-diol?
(1aR,2aS,4R,5S,5aS,7aS)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-4,5-diol has a molecular weight of 254.37 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2aS,4R,5S,5aS,7aS)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-4,5-diol is sourced from PubChem (CID 72713580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).