(4-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate

C20H28O8 — CID 22948261

IUPAC(4-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate
SMILESC=CC(=O)OC1CC(COC(=O)C2CCC(O)C(OC(=O)C=C)C2)CCC1O
InChIInChI=1S/C20H28O8/c1-3-18(23)27-16-9-12(5-7-14(16)21)11-26-20(25)13-6-8-15(22)17(10-13)28-19(24)4-2/h3-4,12-17,21-22H,1-2,5-11H2
InChIKeyGVOMPUNEYPQQDJ-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.05
Rot. Bonds7

About (4-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate

(4-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate (PubChem CID 22948261) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is (4-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate
PubChem CID22948261
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name(4-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate
SMILESC=CC(=O)OC1CC(COC(=O)C2CCC(O)C(OC(=O)C=C)C2)CCC1O
InChIInChI=1S/C20H28O8/c1-3-18(23)27-16-9-12(5-7-14(16)21)11-26-20(25)13-6-8-15(22)17(10-13)28-19(24)4-2/h3-4,12-17,21-22H,1-2,5-11H2
InChIKeyGVOMPUNEYPQQDJ-UHFFFAOYSA-N
XLogP1.05
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate 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-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate?
The IUPAC name of (4-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate (CID 22948261) is (4-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate?
The canonical SMILES for (4-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate is C=CC(=O)OC1CC(COC(=O)C2CCC(O)C(OC(=O)C=C)C2)CCC1O.
What is the InChIKey of (4-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate?
The InChIKey is GVOMPUNEYPQQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O8/c1-3-18(23)27-16-9-12(5-7-14(16)21)11-26-20(25)13-6-8-15(22)17(10-13)28-19(24)4-2/h3-4,12-17,21-22H,1-2,5-11H2.
What are the key properties of (4-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate?
(4-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 22948261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).