(4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine

C10H16O2 — CID 102446891

IUPAC(4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine
SMILESC1=C\CO[C@@H]2CCCO[C@H]2CC/1
InChIInChI=1S/C10H16O2/c1-2-5-9-10(11-7-3-1)6-4-8-12-9/h1,3,9-10H,2,4-8H2/b3-1-/t9-,10+/m0/s1
InChIKeyGVOFUIRTOLAXCX-PSMNYDHOSA-N
MW168.24 g/mol
LogP1.90
Rot. Bonds

About (4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine

(4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine (PubChem CID 102446891) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine.

Molecular Properties

Compound Name(4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine
PubChem CID102446891
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine
SMILESC1=C\CO[C@@H]2CCCO[C@H]2CC/1
InChIInChI=1S/C10H16O2/c1-2-5-9-10(11-7-3-1)6-4-8-12-9/h1,3,9-10H,2,4-8H2/b3-1-/t9-,10+/m0/s1
InChIKeyGVOFUIRTOLAXCX-PSMNYDHOSA-N
XLogP1.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine?
The IUPAC name of (4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine (CID 102446891) is (4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine.
What is the SMILES notation for (4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine?
The canonical SMILES for (4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine is C1=C\CO[C@@H]2CCCO[C@H]2CC/1.
What is the InChIKey of (4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine?
The InChIKey is GVOFUIRTOLAXCX-PSMNYDHOSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-5-9-10(11-7-3-1)6-4-8-12-9/h1,3,9-10H,2,4-8H2/b3-1-/t9-,10+/m0/s1.
What are the key properties of (4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine?
(4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine has a molecular weight of 168.24 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine is sourced from PubChem (CID 102446891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).