ethyl carbamate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate

C18H36N2O9 — CID 68767323

IUPACethyl carbamate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate
SMILESCCCCCCCNC(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O.CCOC(N)=O
InChIInChI=1S/C15H29NO7.C3H7NO2/c1-3-4-5-6-7-8-16-15(20)22-9-10-11(17)12(18)13(19)14(21-2)23-10;1-2-6-3(4)5/h10-14,17-19H,3-9H2,1-2H3,(H,16,20);2H2,1H3,(H2,4,5)/t10-,11-,12+,13-,14+;/m1./s1
InChIKeyKURXKDGFJBEINX-SXQUUHMTSA-N
MW424.49 g/mol
LogP0.24
Rot. Bonds10

About ethyl carbamate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate

ethyl carbamate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate (PubChem CID 68767323) has the molecular formula C18H36N2O9 and a molecular weight of 424.49 g/mol. Its IUPAC name is ethyl carbamate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate.

Molecular Properties

Compound Nameethyl carbamate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate
PubChem CID68767323
Molecular FormulaC18H36N2O9
Molecular Weight424.49 g/mol
Exact Mass424.24
IUPAC Nameethyl carbamate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate
SMILESCCCCCCCNC(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O.CCOC(N)=O
InChIInChI=1S/C15H29NO7.C3H7NO2/c1-3-4-5-6-7-8-16-15(20)22-9-10-11(17)12(18)13(19)14(21-2)23-10;1-2-6-3(4)5/h10-14,17-19H,3-9H2,1-2H3,(H,16,20);2H2,1H3,(H2,4,5)/t10-,11-,12+,13-,14+;/m1./s1
InChIKeyKURXKDGFJBEINX-SXQUUHMTSA-N
XLogP0.24
TPSA169.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 ethyl carbamate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate?
The IUPAC name of ethyl carbamate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate (CID 68767323) is ethyl carbamate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate.
What is the SMILES notation for ethyl carbamate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate?
The canonical SMILES for ethyl carbamate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate is CCCCCCCNC(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O.CCOC(N)=O.
What is the InChIKey of ethyl carbamate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate?
The InChIKey is KURXKDGFJBEINX-SXQUUHMTSA-N. The full InChI is InChI=1S/C15H29NO7.C3H7NO2/c1-3-4-5-6-7-8-16-15(20)22-9-10-11(17)12(18)13(19)14(21-2)23-10;1-2-6-3(4)5/h10-14,17-19H,3-9H2,1-2H3,(H,16,20);2H2,1H3,(H2,4,5)/t10-,11-,12+,13-,14+;/m1./s1.
What are the key properties of ethyl carbamate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate?
ethyl carbamate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate has a molecular weight of 424.49 g/mol, XLogP of 0.24, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate is sourced from PubChem (CID 68767323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).