[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate

C15H29NO7 — CID 90985973

IUPAC[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate
SMILESCCCCCCCN(C)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H29NO7/c1-3-4-5-6-7-8-16(2)15(21)22-9-10-11(17)12(18)13(19)14(20)23-10/h10-14,17-20H,3-9H2,1-2H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyGJIXVOTVAZWPAR-RGDJUOJXSA-N
MW335.40 g/mol
LogP-0.17
Rot. Bonds8

About [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate

[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate (PubChem CID 90985973) has the molecular formula C15H29NO7 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate
PubChem CID90985973
Molecular FormulaC15H29NO7
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate
SMILESCCCCCCCN(C)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H29NO7/c1-3-4-5-6-7-8-16(2)15(21)22-9-10-11(17)12(18)13(19)14(20)23-10/h10-14,17-20H,3-9H2,1-2H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyGJIXVOTVAZWPAR-RGDJUOJXSA-N
XLogP-0.17
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
CID 102094451
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate
CID 10805778
undecyl N-methyl-N-pentylcarbamate
CID 54297307
(2S,3R,4S,5R,6R)-6-(heptoxymethyl)oxane-2,3,4,5-tetrol
CID 102096103
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadec-9-enoate
CID 67314196
ethyl N-methyl-N-octylcarbamate
CID 15790108
(2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol
CID 71653726
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl octadecanoate
CID 11050316
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
CID 11614682

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate (CID 90985973) is [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate is CCCCCCCN(C)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate?
The InChIKey is GJIXVOTVAZWPAR-RGDJUOJXSA-N. The full InChI is InChI=1S/C15H29NO7/c1-3-4-5-6-7-8-16(2)15(21)22-9-10-11(17)12(18)13(19)14(20)23-10/h10-14,17-20H,3-9H2,1-2H3/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate?
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate has a molecular weight of 335.40 g/mol, XLogP of -0.17, 8 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)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate is sourced from PubChem (CID 90985973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).