[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate

C17H24ClNO8 — CID 10811287

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate
SMILESC=CCCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1Cl
InChIInChI=1S/C17H24ClNO8/c1-5-6-7-13(23)19-14-16(26-11(4)22)15(25-10(3)21)12(27-17(14)18)8-24-9(2)20/h5,12,14-17H,1,6-8H2,2-4H3,(H,19,23)/t12-,14-,15-,16-,17+/m1/s1
InChIKeyNYWHDXHJKBYHMY-NHMWIVBRSA-N
MW405.83 g/mol
LogP0.83
Rot. Bonds8

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate (PubChem CID 10811287) has the molecular formula C17H24ClNO8 and a molecular weight of 405.83 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate
PubChem CID10811287
Molecular FormulaC17H24ClNO8
Molecular Weight405.83 g/mol
Exact Mass405.12
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate
SMILESC=CCCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1Cl
InChIInChI=1S/C17H24ClNO8/c1-5-6-7-13(23)19-14-16(26-11(4)22)15(25-10(3)21)12(27-17(14)18)8-24-9(2)20/h5,12,14-17H,1,6-8H2,2-4H3,(H,19,23)/t12-,14-,15-,16-,17+/m1/s1
InChIKeyNYWHDXHJKBYHMY-NHMWIVBRSA-N
XLogP0.83
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 11100622
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 178100528
[(3R,4R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 166604485
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate
CID 10767912
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 168830758
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 26470348
[(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate
CID 59237831
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 169436527
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
CID 11223755
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate
CID 102136048
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 134936318

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate (CID 10811287) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate is C=CCCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1Cl.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate?
The InChIKey is NYWHDXHJKBYHMY-NHMWIVBRSA-N. The full InChI is InChI=1S/C17H24ClNO8/c1-5-6-7-13(23)19-14-16(26-11(4)22)15(25-10(3)21)12(27-17(14)18)8-24-9(2)20/h5,12,14-17H,1,6-8H2,2-4H3,(H,19,23)/t12-,14-,15-,16-,17+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate has a molecular weight of 405.83 g/mol, XLogP of 0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10811287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).