[4,5-bis(cyclohexanecarbonyloxy)-6-(hydroxymethyl)oxan-3-yl] cyclohexanecarboxylate

C27H42O8 — CID 59408535

IUPAC[4,5-bis(cyclohexanecarbonyloxy)-6-(hydroxymethyl)oxan-3-yl] cyclohexanecarboxylate
SMILESO=C(OC1COC(CO)C(OC(=O)C2CCCCC2)C1OC(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C27H42O8/c28-16-21-23(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(17-32-21)33-25(29)18-10-4-1-5-11-18/h18-24,28H,1-17H2
InChIKeyQGFCGYXMJVFGBA-UHFFFAOYSA-N
MW494.63 g/mol
LogP3.85
Rot. Bonds7

About [4,5-bis(cyclohexanecarbonyloxy)-6-(hydroxymethyl)oxan-3-yl] cyclohexanecarboxylate

[4,5-bis(cyclohexanecarbonyloxy)-6-(hydroxymethyl)oxan-3-yl] cyclohexanecarboxylate (PubChem CID 59408535) has the molecular formula C27H42O8 and a molecular weight of 494.63 g/mol. Its IUPAC name is [4,5-bis(cyclohexanecarbonyloxy)-6-(hydroxymethyl)oxan-3-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4,5-bis(cyclohexanecarbonyloxy)-6-(hydroxymethyl)oxan-3-yl] cyclohexanecarboxylate
PubChem CID59408535
Molecular FormulaC27H42O8
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Name[4,5-bis(cyclohexanecarbonyloxy)-6-(hydroxymethyl)oxan-3-yl] cyclohexanecarboxylate
SMILESO=C(OC1COC(CO)C(OC(=O)C2CCCCC2)C1OC(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C27H42O8/c28-16-21-23(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(17-32-21)33-25(29)18-10-4-1-5-11-18/h18-24,28H,1-17H2
InChIKeyQGFCGYXMJVFGBA-UHFFFAOYSA-N
XLogP3.85
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,5-bis(cyclohexanecarbonyloxy)-6-(hydroxymethyl)oxan-3-yl] cyclohexanecarboxylate?
The IUPAC name of [4,5-bis(cyclohexanecarbonyloxy)-6-(hydroxymethyl)oxan-3-yl] cyclohexanecarboxylate (CID 59408535) is [4,5-bis(cyclohexanecarbonyloxy)-6-(hydroxymethyl)oxan-3-yl] cyclohexanecarboxylate.
What is the SMILES notation for [4,5-bis(cyclohexanecarbonyloxy)-6-(hydroxymethyl)oxan-3-yl] cyclohexanecarboxylate?
The canonical SMILES for [4,5-bis(cyclohexanecarbonyloxy)-6-(hydroxymethyl)oxan-3-yl] cyclohexanecarboxylate is O=C(OC1COC(CO)C(OC(=O)C2CCCCC2)C1OC(=O)C1CCCCC1)C1CCCCC1.
What is the InChIKey of [4,5-bis(cyclohexanecarbonyloxy)-6-(hydroxymethyl)oxan-3-yl] cyclohexanecarboxylate?
The InChIKey is QGFCGYXMJVFGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O8/c28-16-21-23(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(17-32-21)33-25(29)18-10-4-1-5-11-18/h18-24,28H,1-17H2.
What are the key properties of [4,5-bis(cyclohexanecarbonyloxy)-6-(hydroxymethyl)oxan-3-yl] cyclohexanecarboxylate?
[4,5-bis(cyclohexanecarbonyloxy)-6-(hydroxymethyl)oxan-3-yl] cyclohexanecarboxylate has a molecular weight of 494.63 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(cyclohexanecarbonyloxy)-6-(hydroxymethyl)oxan-3-yl] cyclohexanecarboxylate is sourced from PubChem (CID 59408535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).