(1R,5R,6S)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane

C13H9ClO2 — CID 162923514

IUPAC(1R,5R,6S)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane
SMILESCC#CC#CC#CC=C1OC[C@@H](Cl)[C@H]2O[C@@H]12
InChIInChI=1S/C13H9ClO2/c1-2-3-4-5-6-7-8-11-13-12(16-13)10(14)9-15-11/h8,10,12-13H,9H2,1H3/t10-,12-,13+/m1/s1
InChIKeyBMWMYKCPRLRDBC-RTXFEEFZSA-N
MW232.67 g/mol
LogP1.31
Rot. Bonds

About (1R,5R,6S)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane

(1R,5R,6S)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane (PubChem CID 162923514) has the molecular formula C13H9ClO2 and a molecular weight of 232.67 g/mol. Its IUPAC name is (1R,5R,6S)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,5R,6S)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane
PubChem CID162923514
Molecular FormulaC13H9ClO2
Molecular Weight232.67 g/mol
Exact Mass232.03
IUPAC Name(1R,5R,6S)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane
SMILESCC#CC#CC#CC=C1OC[C@@H](Cl)[C@H]2O[C@@H]12
InChIInChI=1S/C13H9ClO2/c1-2-3-4-5-6-7-8-11-13-12(16-13)10(14)9-15-11/h8,10,12-13H,9H2,1H3/t10-,12-,13+/m1/s1
InChIKeyBMWMYKCPRLRDBC-RTXFEEFZSA-N
XLogP1.31
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,5R,6S)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane (CID 162923514) is (1R,5R,6S)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,5R,6S)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,5R,6S)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane is CC#CC#CC#CC=C1OC[C@@H](Cl)[C@H]2O[C@@H]12.
What is the InChIKey of (1R,5R,6S)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane?
The InChIKey is BMWMYKCPRLRDBC-RTXFEEFZSA-N. The full InChI is InChI=1S/C13H9ClO2/c1-2-3-4-5-6-7-8-11-13-12(16-13)10(14)9-15-11/h8,10,12-13H,9H2,1H3/t10-,12-,13+/m1/s1.
What are the key properties of (1R,5R,6S)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane?
(1R,5R,6S)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane has a molecular weight of 232.67 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 162923514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).