3,6-bis(phenylmethoxy)cyclohex-4-ene-1,2-diol

C20H22O4 — CID 73064944

IUPAC3,6-bis(phenylmethoxy)cyclohex-4-ene-1,2-diol
SMILESOC1C(OCc2ccccc2)C=CC(OCc2ccccc2)C1O
InChIInChI=1S/C20H22O4/c21-19-17(23-13-15-7-3-1-4-8-15)11-12-18(20(19)22)24-14-16-9-5-2-6-10-16/h1-12,17-22H,13-14H2
InChIKeyHEAOJLZDFTYKHK-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.45
Rot. Bonds6

About 3,6-bis(phenylmethoxy)cyclohex-4-ene-1,2-diol

3,6-bis(phenylmethoxy)cyclohex-4-ene-1,2-diol (PubChem CID 73064944) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3,6-bis(phenylmethoxy)cyclohex-4-ene-1,2-diol.

Molecular Properties

Compound Name3,6-bis(phenylmethoxy)cyclohex-4-ene-1,2-diol
PubChem CID73064944
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name3,6-bis(phenylmethoxy)cyclohex-4-ene-1,2-diol
SMILESOC1C(OCc2ccccc2)C=CC(OCc2ccccc2)C1O
InChIInChI=1S/C20H22O4/c21-19-17(23-13-15-7-3-1-4-8-15)11-12-18(20(19)22)24-14-16-9-5-2-6-10-16/h1-12,17-22H,13-14H2
InChIKeyHEAOJLZDFTYKHK-UHFFFAOYSA-N
XLogP2.45
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(phenylmethoxy)cyclohex-4-ene-1,2-diol?
The IUPAC name of 3,6-bis(phenylmethoxy)cyclohex-4-ene-1,2-diol (CID 73064944) is 3,6-bis(phenylmethoxy)cyclohex-4-ene-1,2-diol.
What is the SMILES notation for 3,6-bis(phenylmethoxy)cyclohex-4-ene-1,2-diol?
The canonical SMILES for 3,6-bis(phenylmethoxy)cyclohex-4-ene-1,2-diol is OC1C(OCc2ccccc2)C=CC(OCc2ccccc2)C1O.
What is the InChIKey of 3,6-bis(phenylmethoxy)cyclohex-4-ene-1,2-diol?
The InChIKey is HEAOJLZDFTYKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c21-19-17(23-13-15-7-3-1-4-8-15)11-12-18(20(19)22)24-14-16-9-5-2-6-10-16/h1-12,17-22H,13-14H2.
What are the key properties of 3,6-bis(phenylmethoxy)cyclohex-4-ene-1,2-diol?
3,6-bis(phenylmethoxy)cyclohex-4-ene-1,2-diol has a molecular weight of 326.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(phenylmethoxy)cyclohex-4-ene-1,2-diol is sourced from PubChem (CID 73064944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).