[(2R,3S,4S,5R,6S)-5-ethoxy-3,4,6-trihydroxyoxan-2-yl]methyl N-heptylcarbamate

C16H31NO7 — CID 69383122

IUPAC[(2R,3S,4S,5R,6S)-5-ethoxy-3,4,6-trihydroxyoxan-2-yl]methyl N-heptylcarbamate
SMILESCCCCCCCNC(=O)OC[C@H]1O[C@H](O)[C@H](OCC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H31NO7/c1-3-5-6-7-8-9-17-16(21)23-10-11-12(18)13(19)14(22-4-2)15(20)24-11/h11-15,18-20H,3-10H2,1-2H3,(H,17,21)/t11-,12-,13+,14-,15+/m1/s1
InChIKeyHIIGKUTZCKCYTH-QMIVOQANSA-N
MW349.42 g/mol
LogP0.53
Rot. Bonds10

About [(2R,3S,4S,5R,6S)-5-ethoxy-3,4,6-trihydroxyoxan-2-yl]methyl N-heptylcarbamate

[(2R,3S,4S,5R,6S)-5-ethoxy-3,4,6-trihydroxyoxan-2-yl]methyl N-heptylcarbamate (PubChem CID 69383122) has the molecular formula C16H31NO7 and a molecular weight of 349.42 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-ethoxy-3,4,6-trihydroxyoxan-2-yl]methyl N-heptylcarbamate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-5-ethoxy-3,4,6-trihydroxyoxan-2-yl]methyl N-heptylcarbamate
PubChem CID69383122
Molecular FormulaC16H31NO7
Molecular Weight349.42 g/mol
Exact Mass349.21
IUPAC Name[(2R,3S,4S,5R,6S)-5-ethoxy-3,4,6-trihydroxyoxan-2-yl]methyl N-heptylcarbamate
SMILESCCCCCCCNC(=O)OC[C@H]1O[C@H](O)[C@H](OCC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H31NO7/c1-3-5-6-7-8-9-17-16(21)23-10-11-12(18)13(19)14(22-4-2)15(20)24-11/h11-15,18-20H,3-10H2,1-2H3,(H,17,21)/t11-,12-,13+,14-,15+/m1/s1
InChIKeyHIIGKUTZCKCYTH-QMIVOQANSA-N
XLogP0.53
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 [(2R,3S,4S,5R,6S)-5-ethoxy-3,4,6-trihydroxyoxan-2-yl]methyl N-heptylcarbamate?
The IUPAC name of [(2R,3S,4S,5R,6S)-5-ethoxy-3,4,6-trihydroxyoxan-2-yl]methyl N-heptylcarbamate (CID 69383122) is [(2R,3S,4S,5R,6S)-5-ethoxy-3,4,6-trihydroxyoxan-2-yl]methyl N-heptylcarbamate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-ethoxy-3,4,6-trihydroxyoxan-2-yl]methyl N-heptylcarbamate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-5-ethoxy-3,4,6-trihydroxyoxan-2-yl]methyl N-heptylcarbamate is CCCCCCCNC(=O)OC[C@H]1O[C@H](O)[C@H](OCC)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-5-ethoxy-3,4,6-trihydroxyoxan-2-yl]methyl N-heptylcarbamate?
The InChIKey is HIIGKUTZCKCYTH-QMIVOQANSA-N. The full InChI is InChI=1S/C16H31NO7/c1-3-5-6-7-8-9-17-16(21)23-10-11-12(18)13(19)14(22-4-2)15(20)24-11/h11-15,18-20H,3-10H2,1-2H3,(H,17,21)/t11-,12-,13+,14-,15+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-5-ethoxy-3,4,6-trihydroxyoxan-2-yl]methyl N-heptylcarbamate?
[(2R,3S,4S,5R,6S)-5-ethoxy-3,4,6-trihydroxyoxan-2-yl]methyl N-heptylcarbamate has a molecular weight of 349.42 g/mol, XLogP of 0.53, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-5-ethoxy-3,4,6-trihydroxyoxan-2-yl]methyl N-heptylcarbamate is sourced from PubChem (CID 69383122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).