2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone

C28H23NO8S — CID 18607430

IUPAC2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone
SMILESO=C(c1ccccc1)C(O)[C@H]1OC(O)(N=C=S)C[C@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C28H23NO8S/c30-21(18-10-4-1-5-11-18)22(31)25-28(36,24(33)20-14-8-3-9-15-20)26(34,16-27(35,37-25)29-17-38)23(32)19-12-6-2-7-13-19/h1-15,22,25,31,34-36H,16H2/t22?,25-,26+,27?,28-/m1/s1
InChIKeyDXWBQOUUEDJIDM-IHZROLSFSA-N
MW533.56 g/mol
LogP2.00
Rot. Bonds8

About 2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone

2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone (PubChem CID 18607430) has the molecular formula C28H23NO8S and a molecular weight of 533.56 g/mol. Its IUPAC name is 2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone
PubChem CID18607430
Molecular FormulaC28H23NO8S
Molecular Weight533.56 g/mol
Exact Mass533.11
IUPAC Name2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone
SMILESO=C(c1ccccc1)C(O)[C@H]1OC(O)(N=C=S)C[C@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C28H23NO8S/c30-21(18-10-4-1-5-11-18)22(31)25-28(36,24(33)20-14-8-3-9-15-20)26(34,16-27(35,37-25)29-17-38)23(32)19-12-6-2-7-13-19/h1-15,22,25,31,34-36H,16H2/t22?,25-,26+,27?,28-/m1/s1
InChIKeyDXWBQOUUEDJIDM-IHZROLSFSA-N
XLogP2.00
TPSA153.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone (CID 18607430) is 2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone is O=C(c1ccccc1)C(O)[C@H]1OC(O)(N=C=S)C[C@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1.
What is the InChIKey of 2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone?
The InChIKey is DXWBQOUUEDJIDM-IHZROLSFSA-N. The full InChI is InChI=1S/C28H23NO8S/c30-21(18-10-4-1-5-11-18)22(31)25-28(36,24(33)20-14-8-3-9-15-20)26(34,16-27(35,37-25)29-17-38)23(32)19-12-6-2-7-13-19/h1-15,22,25,31,34-36H,16H2/t22?,25-,26+,27?,28-/m1/s1.
What are the key properties of 2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone?
2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone has a molecular weight of 533.56 g/mol, XLogP of 2.00, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 18607430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).