2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone

C28H21Cl2NO8 — CID 88669624

IUPAC2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone
SMILES[C-]#[N+]C1(O)O[C@](Cl)(C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@](O)(C(=O)c2ccccc2)[C@H]1Cl
InChIInChI=1S/C28H21Cl2NO8/c1-31-28(38)24(29)25(36,21(33)18-13-7-3-8-14-18)26(37,22(34)19-15-9-4-10-16-19)27(30,39-28)23(35)20(32)17-11-5-2-6-12-17/h2-16,23-24,35-38H/t23?,24-,25-,26+,27-,28?/m1/s1
InChIKeyFSRWRMPKBXUQOW-RVZZJEPTSA-N
MW570.38 g/mol
LogP2.60
Rot. Bonds7

About 2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone

2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone (PubChem CID 88669624) has the molecular formula C28H21Cl2NO8 and a molecular weight of 570.38 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone
PubChem CID88669624
Molecular FormulaC28H21Cl2NO8
Molecular Weight570.38 g/mol
Exact Mass569.06
IUPAC Name2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone
SMILES[C-]#[N+]C1(O)O[C@](Cl)(C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@](O)(C(=O)c2ccccc2)[C@H]1Cl
InChIInChI=1S/C28H21Cl2NO8/c1-31-28(38)24(29)25(36,21(33)18-13-7-3-8-14-18)26(37,22(34)19-15-9-4-10-16-19)27(30,39-28)23(35)20(32)17-11-5-2-6-12-17/h2-16,23-24,35-38H/t23?,24-,25-,26+,27-,28?/m1/s1
InChIKeyFSRWRMPKBXUQOW-RVZZJEPTSA-N
XLogP2.60
TPSA145.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.38
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 154221957
2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
CID 66757960
phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
CID 22848822
[(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 164897096
2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone
CID 18607430
2,3,4,4-tetrahydroxy-1-phenylbutan-1-one
CID 66852156
[(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone
CID 91441037
2,3-dihydroxy-1,5-diphenylpentan-1-one
CID 12776717
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
[(2R,3R,4R,5S)-2,4-dibenzoyl-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypofluorite
CID 174859945
(1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 174997196
CID 157052563
CID 157052563

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone (CID 88669624) is 2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone is [C-]#[N+]C1(O)O[C@](Cl)(C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@](O)(C(=O)c2ccccc2)[C@H]1Cl.
What is the InChIKey of 2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone?
The InChIKey is FSRWRMPKBXUQOW-RVZZJEPTSA-N. The full InChI is InChI=1S/C28H21Cl2NO8/c1-31-28(38)24(29)25(36,21(33)18-13-7-3-8-14-18)26(37,22(34)19-15-9-4-10-16-19)27(30,39-28)23(35)20(32)17-11-5-2-6-12-17/h2-16,23-24,35-38H/t23?,24-,25-,26+,27-,28?/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone?
2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone has a molecular weight of 570.38 g/mol, XLogP of 2.60, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5R)-3,4-dibenzoyl-2,5-dichloro-3,4,6-trihydroxy-6-isocyanooxan-2-yl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 88669624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).