[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate

C32H33NO11 — CID 155515102

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H33NO11/c1-18(34)40-17-28-30(42-20(3)36)31(43-21(4)37)29(41-19(2)35)27(44-28)15-23(38)14-25-24-12-8-9-13-26(24)33(32(25)39)16-22-10-6-5-7-11-22/h5-14,27-31H,15-17H2,1-4H3/b25-14-/t27-,28+,29-,30+,31+/m0/s1
InChIKeyNJQSURCDRMEKAL-VEFRCJIVSA-N
MW607.61 g/mol
LogP2.70
Rot. Bonds10

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate (PubChem CID 155515102) has the molecular formula C32H33NO11 and a molecular weight of 607.61 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate
PubChem CID155515102
Molecular FormulaC32H33NO11
Molecular Weight607.61 g/mol
Exact Mass607.21
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H33NO11/c1-18(34)40-17-28-30(42-20(3)36)31(43-21(4)37)29(41-19(2)35)27(44-28)15-23(38)14-25-24-12-8-9-13-26(24)33(32(25)39)16-22-10-6-5-7-11-22/h5-14,27-31H,15-17H2,1-4H3/b25-14-/t27-,28+,29-,30+,31+/m0/s1
InChIKeyNJQSURCDRMEKAL-VEFRCJIVSA-N
XLogP2.70
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.61
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-benzyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate
CID 75507780
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 127047883
2-(1-benzyl-2-oxoindol-3-ylidene)acetamide
CID 76656051
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 127045885
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate
CID 124917272
[(2R,3R,4S,5R)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 10435139
ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate
CID 102315981
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenoxyoxan-2-yl]methyl acetate
CID 67555011
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
CID 101378190
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate (CID 155515102) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate?
The InChIKey is NJQSURCDRMEKAL-VEFRCJIVSA-N. The full InChI is InChI=1S/C32H33NO11/c1-18(34)40-17-28-30(42-20(3)36)31(43-21(4)37)29(41-19(2)35)27(44-28)15-23(38)14-25-24-12-8-9-13-26(24)33(32(25)39)16-22-10-6-5-7-11-22/h5-14,27-31H,15-17H2,1-4H3/b25-14-/t27-,28+,29-,30+,31+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate has a molecular weight of 607.61 g/mol, XLogP of 2.70, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155515102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).