benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate

C18H27NO8 — CID 66764279

IUPACbenzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate
SMILESO=C(NCCCC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OCc1ccccc1
InChIInChI=1S/C18H27NO8/c20-10-13-14(21)15(22)16(23)18(25,27-13)8-4-5-9-19-17(24)26-11-12-6-2-1-3-7-12/h1-3,6-7,13-16,20-23,25H,4-5,8-11H2,(H,19,24)/t13-,14-,15+,16+,18-/m1/s1
InChIKeyTUULGFVDPBEJHB-KCYAQADSSA-N
MW385.41 g/mol
LogP-0.75
Rot. Bonds8

About benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate

benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate (PubChem CID 66764279) has the molecular formula C18H27NO8 and a molecular weight of 385.41 g/mol. Its IUPAC name is benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate
PubChem CID66764279
Molecular FormulaC18H27NO8
Molecular Weight385.41 g/mol
Exact Mass385.17
IUPAC Namebenzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate
SMILESO=C(NCCCC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OCc1ccccc1
InChIInChI=1S/C18H27NO8/c20-10-13-14(21)15(22)16(23)18(25,27-13)8-4-5-9-19-17(24)26-11-12-6-2-1-3-7-12/h1-3,6-7,13-16,20-23,25H,4-5,8-11H2,(H,19,24)/t13-,14-,15+,16+,18-/m1/s1
InChIKeyTUULGFVDPBEJHB-KCYAQADSSA-N
XLogP-0.75
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.41
LogP ≤ 5-0.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate with MolForge

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Related Compounds

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[7-oxo-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate
CID 22812663
benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate
CID 22812665
benzyl N-[[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]carbamate
CID 138620334
benzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate
CID 123781771
(2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid
CID 139329206
benzyl N-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 14526378
benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate
CID 171563874
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547
benzyl N-[3-(1-aminocyclopropyl)propyl]carbamate
CID 168763212

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate?
The IUPAC name of benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate (CID 66764279) is benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate is O=C(NCCCC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate?
The InChIKey is TUULGFVDPBEJHB-KCYAQADSSA-N. The full InChI is InChI=1S/C18H27NO8/c20-10-13-14(21)15(22)16(23)18(25,27-13)8-4-5-9-19-17(24)26-11-12-6-2-1-3-7-12/h1-3,6-7,13-16,20-23,25H,4-5,8-11H2,(H,19,24)/t13-,14-,15+,16+,18-/m1/s1.
What are the key properties of benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate?
benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate has a molecular weight of 385.41 g/mol, XLogP of -0.75, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate is sourced from PubChem (CID 66764279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).