(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid

C37H26O11 — CID 44562714

IUPAC(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid
SMILESO=C(OC1[C@@H](C(=O)O)O[C@@H](C2=CC(=O)c3ccccc3C2=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C37H26O11/c38-27-20-26(28(39)25-19-11-10-18-24(25)27)29-30(46-35(42)21-12-4-1-5-13-21)31(47-36(43)22-14-6-2-7-15-22)32(33(45-29)34(40)41)48-37(44)23-16-8-3-9-17-23/h1-20,29-33H,(H,40,41)/t29-,30-,31+,32?,33-/m0/s1
InChIKeyHXMSKYJOPFUNBT-BAXRWOBESA-N
MW646.60 g/mol
LogP4.52
Rot. Bonds8

About (2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid

(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid (PubChem CID 44562714) has the molecular formula C37H26O11 and a molecular weight of 646.60 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid
PubChem CID44562714
Molecular FormulaC37H26O11
Molecular Weight646.60 g/mol
Exact Mass646.15
IUPAC Name(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid
SMILESO=C(OC1[C@@H](C(=O)O)O[C@@H](C2=CC(=O)c3ccccc3C2=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C37H26O11/c38-27-20-26(28(39)25-19-11-10-18-24(25)27)29-30(46-35(42)21-12-4-1-5-13-21)31(47-36(43)22-14-6-2-7-15-22)32(33(45-29)34(40)41)48-37(44)23-16-8-3-9-17-23/h1-20,29-33H,(H,40,41)/t29-,30-,31+,32?,33-/m0/s1
InChIKeyHXMSKYJOPFUNBT-BAXRWOBESA-N
XLogP4.52
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid (CID 44562714) is (2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid is O=C(OC1[C@@H](C(=O)O)O[C@@H](C2=CC(=O)c3ccccc3C2=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid?
The InChIKey is HXMSKYJOPFUNBT-BAXRWOBESA-N. The full InChI is InChI=1S/C37H26O11/c38-27-20-26(28(39)25-19-11-10-18-24(25)27)29-30(46-35(42)21-12-4-1-5-13-21)31(47-36(43)22-14-6-2-7-15-22)32(33(45-29)34(40)41)48-37(44)23-16-8-3-9-17-23/h1-20,29-33H,(H,40,41)/t29-,30-,31+,32?,33-/m0/s1.
What are the key properties of (2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid?
(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid has a molecular weight of 646.60 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-(1,4-dioxonaphthalen-2-yl)oxane-2-carboxylic acid is sourced from PubChem (CID 44562714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).