[(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate

C28H35NO8 — CID 11156538

IUPAC[(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate
SMILESC=CCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OC(C)=O)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C28H35NO8/c1-3-4-11-16-34-27-24(29-28(32)35-18-22-14-9-6-10-15-22)26(36-20(2)30)25(31)23(37-27)19-33-17-21-12-7-5-8-13-21/h3,5-10,12-15,23-27,31H,1,4,11,16-19H2,2H3,(H,29,32)/t23-,24-,25-,26-,27-/m1/s1
InChIKeyJHEJDKXNCMODFO-RFNQJFSXSA-N
MW513.59 g/mol
LogP3.50
Rot. Bonds13

About [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate

[(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate (PubChem CID 11156538) has the molecular formula C28H35NO8 and a molecular weight of 513.59 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate
PubChem CID11156538
Molecular FormulaC28H35NO8
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC Name[(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate
SMILESC=CCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OC(C)=O)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C28H35NO8/c1-3-4-11-16-34-27-24(29-28(32)35-18-22-14-9-6-10-15-22)26(36-20(2)30)25(31)23(37-27)19-33-17-21-12-7-5-8-13-21/h3,5-10,12-15,23-27,31H,1,4,11,16-19H2,2H3,(H,29,32)/t23-,24-,25-,26-,27-/m1/s1
InChIKeyJHEJDKXNCMODFO-RFNQJFSXSA-N
XLogP3.50
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
CID 2801971
Benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside
CID 5288344
benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
CID 54580294
benzyl N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 10957958
benzyl N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 13474486
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
benzyl N-[[5-[(4-amino-2-hydroxybutanoyl)amino]-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate
CID 44342212
benzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
CID 54585222
Methyl 2-{[(benzyloxy)carbonyl]amino}-2,3,6-trideoxyhexopyranoside
CID 8184016
alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate
CID 13320679

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate (CID 11156538) is [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate is C=CCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OC(C)=O)[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The InChIKey is JHEJDKXNCMODFO-RFNQJFSXSA-N. The full InChI is InChI=1S/C28H35NO8/c1-3-4-11-16-34-27-24(29-28(32)35-18-22-14-9-6-10-15-22)26(36-20(2)30)25(31)23(37-27)19-33-17-21-12-7-5-8-13-21/h3,5-10,12-15,23-27,31H,1,4,11,16-19H2,2H3,(H,29,32)/t23-,24-,25-,26-,27-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
[(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate has a molecular weight of 513.59 g/mol, XLogP of 3.50, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 11156538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).