(1R,3R,6S)-6-[(E)-but-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

C13H22O2 — CID 174160098

IUPAC(1R,3R,6S)-6-[(E)-but-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESCC/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C
InChIInChI=1S/C13H22O2/c1-5-6-7-13-11(2,3)8-10(14)9-12(13,4)15-13/h6-7,10,14H,5,8-9H2,1-4H3/b7-6+/t10-,12-,13+/m1/s1
InChIKeyFDCNLVJDOQVOMT-HOKYABBGSA-N
MW210.32 g/mol
LogP2.66
Rot. Bonds2

About (1R,3R,6S)-6-[(E)-but-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

(1R,3R,6S)-6-[(E)-but-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (PubChem CID 174160098) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1R,3R,6S)-6-[(E)-but-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name(1R,3R,6S)-6-[(E)-but-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
PubChem CID174160098
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1R,3R,6S)-6-[(E)-but-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESCC/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C
InChIInChI=1S/C13H22O2/c1-5-6-7-13-11(2,3)8-10(14)9-12(13,4)15-13/h6-7,10,14H,5,8-9H2,1-4H3/b7-6+/t10-,12-,13+/m1/s1
InChIKeyFDCNLVJDOQVOMT-HOKYABBGSA-N
XLogP2.66
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R,3R,6S)-6-[(E)-but-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The IUPAC name of (1R,3R,6S)-6-[(E)-but-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (CID 174160098) is (1R,3R,6S)-6-[(E)-but-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for (1R,3R,6S)-6-[(E)-but-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for (1R,3R,6S)-6-[(E)-but-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is CC/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C.
What is the InChIKey of (1R,3R,6S)-6-[(E)-but-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The InChIKey is FDCNLVJDOQVOMT-HOKYABBGSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-6-7-13-11(2,3)8-10(14)9-12(13,4)15-13/h6-7,10,14H,5,8-9H2,1-4H3/b7-6+/t10-,12-,13+/m1/s1.
What are the key properties of (1R,3R,6S)-6-[(E)-but-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?
(1R,3R,6S)-6-[(E)-but-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol has a molecular weight of 210.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S)-6-[(E)-but-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 174160098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).