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

C21H29NO8 — CID 11407582

IUPAC[(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate
SMILESC=CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO8/c1-3-4-8-11-27-20-17(19(29-14(2)24)18(25)16(12-23)30-20)22-21(26)28-13-15-9-6-5-7-10-15/h3,5-7,9-10,16-20,23,25H,1,4,8,11-13H2,2H3,(H,22,26)/t16-,17+,18-,19-,20-/m1/s1
InChIKeyFMAFINDSXKBMRT-USYVTKNRSA-N
MW423.46 g/mol
LogP1.27
Rot. Bonds10

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

[(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate (PubChem CID 11407582) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate
PubChem CID11407582
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name[(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate
SMILESC=CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO8/c1-3-4-8-11-27-20-17(19(29-14(2)24)18(25)16(12-23)30-20)22-21(26)28-13-15-9-6-5-7-10-15/h3,5-7,9-10,16-20,23,25H,1,4,8,11-13H2,2H3,(H,22,26)/t16-,17+,18-,19-,20-/m1/s1
InChIKeyFMAFINDSXKBMRT-USYVTKNRSA-N
XLogP1.27
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 51.27
H-Bond Donors ≤ 53
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

[(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11784512
(5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate
CID 58627400
benzyl N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 67703192
[2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 134998157
prop-2-enyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 146306845
[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate
CID 56630007
[(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 101146005
prop-2-enyl N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]carbamate
CID 56950549
N-[(2R,3R,4R,5S,6R)-2-pent-4-enoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 15043143
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate (CID 11407582) is [(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate is C=CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate?
The InChIKey is FMAFINDSXKBMRT-USYVTKNRSA-N. The full InChI is InChI=1S/C21H29NO8/c1-3-4-8-11-27-20-17(19(29-14(2)24)18(25)16(12-23)30-20)22-21(26)28-13-15-9-6-5-7-10-15/h3,5-7,9-10,16-20,23,25H,1,4,8,11-13H2,2H3,(H,22,26)/t16-,17+,18-,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate?
[(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate has a molecular weight of 423.46 g/mol, XLogP of 1.27, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate is sourced from PubChem (CID 11407582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).