(1S,4S,5R,6S)-5-ethenyl-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol

C8H12O3 — CID 10583020

IUPAC(1S,4S,5R,6S)-5-ethenyl-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESC=C[C@@]1(O)[C@H](C)OC[C@@H]2O[C@@H]21
InChIInChI=1S/C8H12O3/c1-3-8(9)5(2)10-4-6-7(8)11-6/h3,5-7,9H,1,4H2,2H3/t5-,6-,7-,8+/m0/s1
InChIKeyZBUPDNFWVZIBSE-DKXJUACHSA-N
MW156.18 g/mol
LogP0.09
Rot. Bonds1

About (1S,4S,5R,6S)-5-ethenyl-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol

(1S,4S,5R,6S)-5-ethenyl-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol (PubChem CID 10583020) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1S,4S,5R,6S)-5-ethenyl-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol.

Molecular Properties

Compound Name(1S,4S,5R,6S)-5-ethenyl-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
PubChem CID10583020
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(1S,4S,5R,6S)-5-ethenyl-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESC=C[C@@]1(O)[C@H](C)OC[C@@H]2O[C@@H]21
InChIInChI=1S/C8H12O3/c1-3-8(9)5(2)10-4-6-7(8)11-6/h3,5-7,9H,1,4H2,2H3/t5-,6-,7-,8+/m0/s1
InChIKeyZBUPDNFWVZIBSE-DKXJUACHSA-N
XLogP0.09
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S)-5-ethenyl-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The IUPAC name of (1S,4S,5R,6S)-5-ethenyl-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol (CID 10583020) is (1S,4S,5R,6S)-5-ethenyl-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol.
What is the SMILES notation for (1S,4S,5R,6S)-5-ethenyl-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The canonical SMILES for (1S,4S,5R,6S)-5-ethenyl-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol is C=C[C@@]1(O)[C@H](C)OC[C@@H]2O[C@@H]21.
What is the InChIKey of (1S,4S,5R,6S)-5-ethenyl-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The InChIKey is ZBUPDNFWVZIBSE-DKXJUACHSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-8(9)5(2)10-4-6-7(8)11-6/h3,5-7,9H,1,4H2,2H3/t5-,6-,7-,8+/m0/s1.
What are the key properties of (1S,4S,5R,6S)-5-ethenyl-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
(1S,4S,5R,6S)-5-ethenyl-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol has a molecular weight of 156.18 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S)-5-ethenyl-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol is sourced from PubChem (CID 10583020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).