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

C11H18O2 — CID 102446892

IUPAC(4aR,7Z,10aS)-7-methyl-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine
SMILESC/C1=C/CC[C@@H]2OCCC[C@H]2OC1
InChIInChI=1S/C11H18O2/c1-9-4-2-5-10-11(13-8-9)6-3-7-12-10/h4,10-11H,2-3,5-8H2,1H3/b9-4-/t10-,11+/m0/s1
InChIKeyDQJSDNPJLPSJJV-RJAQEEFZSA-N
MW182.26 g/mol
LogP2.29
Rot. Bonds

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

(4aR,7Z,10aS)-7-methyl-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine (PubChem CID 102446892) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4aR,7Z,10aS)-7-methyl-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine.

Molecular Properties

Compound Name(4aR,7Z,10aS)-7-methyl-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine
PubChem CID102446892
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4aR,7Z,10aS)-7-methyl-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine
SMILESC/C1=C/CC[C@@H]2OCCC[C@H]2OC1
InChIInChI=1S/C11H18O2/c1-9-4-2-5-10-11(13-8-9)6-3-7-12-10/h4,10-11H,2-3,5-8H2,1H3/b9-4-/t10-,11+/m0/s1
InChIKeyDQJSDNPJLPSJJV-RJAQEEFZSA-N
XLogP2.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(E)-2-ethylhex-1-enyl]oxane
CID 13005003
11-Methyl-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene
CID 13788556
(2R,6R)-2-(2-methylprop-1-enyl)-6-pentyloxane
CID 101500817
2-[(Z)-hex-3-en-3-yl]oxane
CID 101682620
(2S,3R)-2-but-3-enyl-3-(2-methylprop-2-enoxy)oxane
CID 102446890
(4aR,7Z,10aS)-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine
CID 102446891
(2S,6S)-2-[(E)-but-2-enyl]-6-[(E)-2-methylbut-1-enyl]-4-methylideneoxane
CID 162404499
(1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene
CID 10488669
1-(2-Methoxyprop-2-enoxymethyl)cyclohexene
CID 13618024
2-hexyl-4-methyl-3,6-dihydro-2H-pyran
CID 12338285
6-hexyl-4-methyl-3,6-dihydro-2H-pyran
CID 12338292
1-(Propan-2-yloxymethyl)cyclohexene
CID 12542388

Frequently Asked Questions

What is the IUPAC name of (4aR,7Z,10aS)-7-methyl-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine?
The IUPAC name of (4aR,7Z,10aS)-7-methyl-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine (CID 102446892) is (4aR,7Z,10aS)-7-methyl-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine.
What is the SMILES notation for (4aR,7Z,10aS)-7-methyl-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine?
The canonical SMILES for (4aR,7Z,10aS)-7-methyl-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine is C/C1=C/CC[C@@H]2OCCC[C@H]2OC1.
What is the InChIKey of (4aR,7Z,10aS)-7-methyl-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine?
The InChIKey is DQJSDNPJLPSJJV-RJAQEEFZSA-N. The full InChI is InChI=1S/C11H18O2/c1-9-4-2-5-10-11(13-8-9)6-3-7-12-10/h4,10-11H,2-3,5-8H2,1H3/b9-4-/t10-,11+/m0/s1.
What are the key properties of (4aR,7Z,10aS)-7-methyl-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine?
(4aR,7Z,10aS)-7-methyl-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine has a molecular weight of 182.26 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7Z,10aS)-7-methyl-2,3,4,4a,6,9,10,10a-octahydropyrano[3,2-b]oxocine is sourced from PubChem (CID 102446892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).