[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate

C22H30O6 — CID 46574800

IUPAC[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate
SMILESO=C(OCc1ccc(COC(=O)C2(O)CCCCC2)cc1)C1(O)CCCCC1
InChIInChI=1S/C22H30O6/c23-19(21(25)11-3-1-4-12-21)27-15-17-7-9-18(10-8-17)16-28-20(24)22(26)13-5-2-6-14-22/h7-10,25-26H,1-6,11-16H2
InChIKeyZATJGRHFFJQXAQ-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.16
Rot. Bonds6

About [4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate

[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate (PubChem CID 46574800) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate
PubChem CID46574800
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate
SMILESO=C(OCc1ccc(COC(=O)C2(O)CCCCC2)cc1)C1(O)CCCCC1
InChIInChI=1S/C22H30O6/c23-19(21(25)11-3-1-4-12-21)27-15-17-7-9-18(10-8-17)16-28-20(24)22(26)13-5-2-6-14-22/h7-10,25-26H,1-6,11-16H2
InChIKeyZATJGRHFFJQXAQ-UHFFFAOYSA-N
XLogP3.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate?
The IUPAC name of [4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate (CID 46574800) is [4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for [4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate is O=C(OCc1ccc(COC(=O)C2(O)CCCCC2)cc1)C1(O)CCCCC1.
What is the InChIKey of [4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate?
The InChIKey is ZATJGRHFFJQXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6/c23-19(21(25)11-3-1-4-12-21)27-15-17-7-9-18(10-8-17)16-28-20(24)22(26)13-5-2-6-14-22/h7-10,25-26H,1-6,11-16H2.
What are the key properties of [4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate?
[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 46574800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).