4-[(4,4-dihydroxycyclohexyl)oxy-methylphosphoryl]oxycyclohexane-1,1-diol

C13H25O7P — CID 87894390

IUPAC4-[(4,4-dihydroxycyclohexyl)oxy-methylphosphoryl]oxycyclohexane-1,1-diol
SMILESCP(=O)(OC1CCC(O)(O)CC1)OC1CCC(O)(O)CC1
InChIInChI=1S/C13H25O7P/c1-21(18,19-10-2-6-12(14,15)7-3-10)20-11-4-8-13(16,17)9-5-11/h10-11,14-17H,2-9H2,1H3
InChIKeyPADVIXGVYAQDFM-UHFFFAOYSA-N
MW324.31 g/mol
LogP1.09
Rot. Bonds4

About 4-[(4,4-dihydroxycyclohexyl)oxy-methylphosphoryl]oxycyclohexane-1,1-diol

4-[(4,4-dihydroxycyclohexyl)oxy-methylphosphoryl]oxycyclohexane-1,1-diol (PubChem CID 87894390) has the molecular formula C13H25O7P and a molecular weight of 324.31 g/mol. Its IUPAC name is 4-[(4,4-dihydroxycyclohexyl)oxy-methylphosphoryl]oxycyclohexane-1,1-diol.

Molecular Properties

Compound Name4-[(4,4-dihydroxycyclohexyl)oxy-methylphosphoryl]oxycyclohexane-1,1-diol
PubChem CID87894390
Molecular FormulaC13H25O7P
Molecular Weight324.31 g/mol
Exact Mass324.13
IUPAC Name4-[(4,4-dihydroxycyclohexyl)oxy-methylphosphoryl]oxycyclohexane-1,1-diol
SMILESCP(=O)(OC1CCC(O)(O)CC1)OC1CCC(O)(O)CC1
InChIInChI=1S/C13H25O7P/c1-21(18,19-10-2-6-12(14,15)7-3-10)20-11-4-8-13(16,17)9-5-11/h10-11,14-17H,2-9H2,1H3
InChIKeyPADVIXGVYAQDFM-UHFFFAOYSA-N
XLogP1.09
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dihydroxycyclohexyl)oxy-methylphosphoryl]oxycyclohexane-1,1-diol?
The IUPAC name of 4-[(4,4-dihydroxycyclohexyl)oxy-methylphosphoryl]oxycyclohexane-1,1-diol (CID 87894390) is 4-[(4,4-dihydroxycyclohexyl)oxy-methylphosphoryl]oxycyclohexane-1,1-diol.
What is the SMILES notation for 4-[(4,4-dihydroxycyclohexyl)oxy-methylphosphoryl]oxycyclohexane-1,1-diol?
The canonical SMILES for 4-[(4,4-dihydroxycyclohexyl)oxy-methylphosphoryl]oxycyclohexane-1,1-diol is CP(=O)(OC1CCC(O)(O)CC1)OC1CCC(O)(O)CC1.
What is the InChIKey of 4-[(4,4-dihydroxycyclohexyl)oxy-methylphosphoryl]oxycyclohexane-1,1-diol?
The InChIKey is PADVIXGVYAQDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O7P/c1-21(18,19-10-2-6-12(14,15)7-3-10)20-11-4-8-13(16,17)9-5-11/h10-11,14-17H,2-9H2,1H3.
What are the key properties of 4-[(4,4-dihydroxycyclohexyl)oxy-methylphosphoryl]oxycyclohexane-1,1-diol?
4-[(4,4-dihydroxycyclohexyl)oxy-methylphosphoryl]oxycyclohexane-1,1-diol has a molecular weight of 324.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dihydroxycyclohexyl)oxy-methylphosphoryl]oxycyclohexane-1,1-diol is sourced from PubChem (CID 87894390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).