(1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene

C13H22O2 — CID 10488669

IUPAC(1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene
SMILESC1=C/[C@H]2OCCC[C@@H]2OCCCCCC/1
InChIInChI=1S/C13H22O2/c1-2-4-6-10-14-13-9-7-11-15-12(13)8-5-3-1/h5,8,12-13H,1-4,6-7,9-11H2/b8-5+/t12-,13+/m1/s1
InChIKeyKMPRTBSOWVENJK-FMQXYTONSA-N
MW210.32 g/mol
LogP3.07
Rot. Bonds

About (1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene

(1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene (PubChem CID 10488669) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene.

Molecular Properties

Compound Name(1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene
PubChem CID10488669
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene
SMILESC1=C/[C@H]2OCCC[C@@H]2OCCCCCC/1
InChIInChI=1S/C13H22O2/c1-2-4-6-10-14-13-9-7-11-15-12(13)8-5-3-1/h5,8,12-13H,1-4,6-7,9-11H2/b8-5+/t12-,13+/m1/s1
InChIKeyKMPRTBSOWVENJK-FMQXYTONSA-N
XLogP3.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene?
The IUPAC name of (1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene (CID 10488669) is (1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene.
What is the SMILES notation for (1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene?
The canonical SMILES for (1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene is C1=C/[C@H]2OCCC[C@@H]2OCCCCCC/1.
What is the InChIKey of (1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene?
The InChIKey is KMPRTBSOWVENJK-FMQXYTONSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-4-6-10-14-13-9-7-11-15-12(13)8-5-3-1/h5,8,12-13H,1-4,6-7,9-11H2/b8-5+/t12-,13+/m1/s1.
What are the key properties of (1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene?
(1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene has a molecular weight of 210.32 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene is sourced from PubChem (CID 10488669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).