[4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate

C20H32O5 — CID 91180254

IUPAC[4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC1CCC(O)C(O)C1)CC1CCC2OC2C1
InChIInChI=1S/C20H32O5/c1-12(2)20(23)24-15(9-14-5-8-18-19(11-14)25-18)6-3-13-4-7-16(21)17(22)10-13/h13-19,21-22H,1,3-11H2,2H3
InChIKeyZBYDKJAZQQBIPF-UHFFFAOYSA-N
MW352.47 g/mol
LogP2.73
Rot. Bonds7

About [4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate

[4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate (PubChem CID 91180254) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is [4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate
PubChem CID91180254
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name[4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC1CCC(O)C(O)C1)CC1CCC2OC2C1
InChIInChI=1S/C20H32O5/c1-12(2)20(23)24-15(9-14-5-8-18-19(11-14)25-18)6-3-13-4-7-16(21)17(22)10-13/h13-19,21-22H,1,3-11H2,2H3
InChIKeyZBYDKJAZQQBIPF-UHFFFAOYSA-N
XLogP2.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate (CID 91180254) is [4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC1CCC(O)C(O)C1)CC1CCC2OC2C1.
What is the InChIKey of [4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate?
The InChIKey is ZBYDKJAZQQBIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-12(2)20(23)24-15(9-14-5-8-18-19(11-14)25-18)6-3-13-4-7-16(21)17(22)10-13/h13-19,21-22H,1,3-11H2,2H3.
What are the key properties of [4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate?
[4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate has a molecular weight of 352.47 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydroxycyclohexyl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 91180254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).