(1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol

C15H26O3 — CID 53360477

IUPAC(1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol
SMILESCC(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@@H]1O[C@@]1(CO)CC[C@@H]2O
InChIInChI=1S/C15H26O3/c1-9(2)10-4-6-14(3)11(17)5-7-15(8-16)13(18-15)12(10)14/h9-13,16-17H,4-8H2,1-3H3/t10-,11+,12+,13+,14-,15-/m1/s1
InChIKeyWAYKLJZCQJLECB-MNQBEEPXSA-N
MW254.37 g/mol
LogP1.96
Rot. Bonds2

About (1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol

(1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol (PubChem CID 53360477) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol.

Molecular Properties

Compound Name(1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol
PubChem CID53360477
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol
SMILESCC(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@@H]1O[C@@]1(CO)CC[C@@H]2O
InChIInChI=1S/C15H26O3/c1-9(2)10-4-6-14(3)11(17)5-7-15(8-16)13(18-15)12(10)14/h9-13,16-17H,4-8H2,1-3H3/t10-,11+,12+,13+,14-,15-/m1/s1
InChIKeyWAYKLJZCQJLECB-MNQBEEPXSA-N
XLogP1.96
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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 (1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol?
The IUPAC name of (1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol (CID 53360477) is (1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol.
What is the SMILES notation for (1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol?
The canonical SMILES for (1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol is CC(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@@H]1O[C@@]1(CO)CC[C@@H]2O.
What is the InChIKey of (1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol?
The InChIKey is WAYKLJZCQJLECB-MNQBEEPXSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)10-4-6-14(3)11(17)5-7-15(8-16)13(18-15)12(10)14/h9-13,16-17H,4-8H2,1-3H3/t10-,11+,12+,13+,14-,15-/m1/s1.
What are the key properties of (1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol?
(1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol has a molecular weight of 254.37 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4S,4aS,7R,7aR,7bS)-1a-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,7a,7b-octahydroazuleno[4,5-b]oxiren-4-ol is sourced from PubChem (CID 53360477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).