[(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate

C31H51NO5 — CID 70418862

IUPAC[(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate
SMILESCCCCCCCCCCCCCCCCCNC(=O)O[C@H]1CCCO[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C31H51NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-32-31(34)37-28-23-20-25-35-29(28)26-36-30(33)27-21-17-16-18-22-27/h16-18,21-22,28-29H,2-15,19-20,23-26H2,1H3,(H,32,34)/t28-,29-/m0/s1
InChIKeyUFJSRWLWZGNFDC-VMPREFPWSA-N
MW517.75 g/mol
LogP7.99
Rot. Bonds20

About [(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate

[(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate (PubChem CID 70418862) has the molecular formula C31H51NO5 and a molecular weight of 517.75 g/mol. Its IUPAC name is [(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate
PubChem CID70418862
Molecular FormulaC31H51NO5
Molecular Weight517.75 g/mol
Exact Mass517.38
IUPAC Name[(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate
SMILESCCCCCCCCCCCCCCCCCNC(=O)O[C@H]1CCCO[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C31H51NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-32-31(34)37-28-23-20-25-35-29(28)26-36-30(33)27-21-17-16-18-22-27/h16-18,21-22,28-29H,2-15,19-20,23-26H2,1H3,(H,32,34)/t28-,29-/m0/s1
InChIKeyUFJSRWLWZGNFDC-VMPREFPWSA-N
XLogP7.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.75
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate (CID 70418862) is [(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate is CCCCCCCCCCCCCCCCCNC(=O)O[C@H]1CCCO[C@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate?
The InChIKey is UFJSRWLWZGNFDC-VMPREFPWSA-N. The full InChI is InChI=1S/C31H51NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-32-31(34)37-28-23-20-25-35-29(28)26-36-30(33)27-21-17-16-18-22-27/h16-18,21-22,28-29H,2-15,19-20,23-26H2,1H3,(H,32,34)/t28-,29-/m0/s1.
What are the key properties of [(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate?
[(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate has a molecular weight of 517.75 g/mol, XLogP of 7.99, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 70418862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).