(1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol

C15H18O3 — CID 154711149

IUPAC(1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol
SMILESC[C@@]12C=CC(O)C(CCc3ccccc3)[C@@H]1OO2
InChIInChI=1S/C15H18O3/c1-15-10-9-13(16)12(14(15)17-18-15)8-7-11-5-3-2-4-6-11/h2-6,9-10,12-14,16H,7-8H2,1H3/t12?,13?,14-,15+/m0/s1
InChIKeyCNVNCKWAJHQCRL-PFSRBDOWSA-N
MW246.31 g/mol
LogP2.26
Rot. Bonds3

About (1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol

(1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol (PubChem CID 154711149) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol.

Molecular Properties

Compound Name(1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol
PubChem CID154711149
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol
SMILESC[C@@]12C=CC(O)C(CCc3ccccc3)[C@@H]1OO2
InChIInChI=1S/C15H18O3/c1-15-10-9-13(16)12(14(15)17-18-15)8-7-11-5-3-2-4-6-11/h2-6,9-10,12-14,16H,7-8H2,1H3/t12?,13?,14-,15+/m0/s1
InChIKeyCNVNCKWAJHQCRL-PFSRBDOWSA-N
XLogP2.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol with MolForge

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Related Compounds

3-Methyl-1-phenylbutane-1,3-diol
CID 11105956
1,4-Pentanediol, 1-phenyl-
CID 572283
(1S,2S)-2-methyl-1-phenylpropane-1,3-diol
CID 10986617
(2R,3R)-2-Hydroxy-3-methyl-5-phenylpentan-1-ol
CID 11063306
(1R,2R)-2-methyl-1-phenylpropane-1,3-diol
CID 11423785
(1S,2R)-2-methyl-1-phenylpropane-1,3-diol
CID 11768914
2-Methyl-1-phenyl-1,3 propanediol
CID 12344578
2-Phenyl-2,4-pentanediol
CID 70479425
(Z,2R,5S)-4-fluoro-2-methyl-7-phenylhept-3-ene-1,5-diol
CID 12049793
(3R,4R,5E)-2-fluoro-3-(2-phenylethyl)deca-1,5-dien-4-ol
CID 134863101
(1R,4R)-2-isopropyl-4-phenyl-cyclohex-2-en-1-ol
CID 493817
4-Methyl-2-phenyl-1-penten-3-ol
CID 583722

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol?
The IUPAC name of (1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol (CID 154711149) is (1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol.
What is the SMILES notation for (1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol?
The canonical SMILES for (1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol is C[C@@]12C=CC(O)C(CCc3ccccc3)[C@@H]1OO2.
What is the InChIKey of (1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol?
The InChIKey is CNVNCKWAJHQCRL-PFSRBDOWSA-N. The full InChI is InChI=1S/C15H18O3/c1-15-10-9-13(16)12(14(15)17-18-15)8-7-11-5-3-2-4-6-11/h2-6,9-10,12-14,16H,7-8H2,1H3/t12?,13?,14-,15+/m0/s1.
What are the key properties of (1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol?
(1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol has a molecular weight of 246.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-methyl-2-(2-phenylethyl)-7,8-dioxabicyclo[4.2.0]oct-4-en-3-ol is sourced from PubChem (CID 154711149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).