(2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C26H28O15 — CID 163322173

IUPAC(2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[2H]c1c([2H])c(/C=C/c2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)c([2H])c([2H])c1O
InChIInChI=1S/C26H28O15/c27-12-5-3-10(4-6-12)1-2-11-7-13(38-25-19(32)15(28)17(30)21(40-25)23(34)35)9-14(8-11)39-26-20(33)16(29)18(31)22(41-26)24(36)37/h1-9,15-22,25-33H,(H,34,35)(H,36,37)/b2-1+/t15-,16-,17-,18-,19+,20+,21-,22-,25+,26+/m0/s1/i3D,4D,5D,6D
InChIKeyMTMRTWIAOLGFDM-QKPYHBPQSA-N
MW584.52 g/mol
LogP-1.90
Rot. Bonds8

About (2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163322173) has the molecular formula C26H28O15 and a molecular weight of 584.52 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID163322173
Molecular FormulaC26H28O15
Molecular Weight584.52 g/mol
Exact Mass584.17
IUPAC Name(2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[2H]c1c([2H])c(/C=C/c2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)c([2H])c([2H])c1O
InChIInChI=1S/C26H28O15/c27-12-5-3-10(4-6-12)1-2-11-7-13(38-25-19(32)15(28)17(30)21(40-25)23(34)35)9-14(8-11)39-26-20(33)16(29)18(31)22(41-26)24(36)37/h1-9,15-22,25-33H,(H,34,35)(H,36,37)/b2-1+/t15-,16-,17-,18-,19+,20+,21-,22-,25+,26+/m0/s1/i3D,4D,5D,6D
InChIKeyMTMRTWIAOLGFDM-QKPYHBPQSA-N
XLogP-1.90
TPSA253.13 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 5-1.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-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

Related Compounds

6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163173750
(2S,3S,4R,5R,6S)-6-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 52914900
(2S,3S,4S,5R,6S)-6-(3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162914982
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid
CID 87686038
actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate
CID 163199451
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid
CID 74603287
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid
CID 171382125
6-anthracen-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 72551848
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
CID 130476793
6-(6-bromonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 3625613

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163322173) is (2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is [2H]c1c([2H])c(/C=C/c2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)c([2H])c([2H])c1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is MTMRTWIAOLGFDM-QKPYHBPQSA-N. The full InChI is InChI=1S/C26H28O15/c27-12-5-3-10(4-6-12)1-2-11-7-13(38-25-19(32)15(28)17(30)21(40-25)23(34)35)9-14(8-11)39-26-20(33)16(29)18(31)22(41-26)24(36)37/h1-9,15-22,25-33H,(H,34,35)(H,36,37)/b2-1+/t15-,16-,17-,18-,19+,20+,21-,22-,25+,26+/m0/s1/i3D,4D,5D,6D.
What are the key properties of (2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 584.52 g/mol, XLogP of -1.90, 8 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163322173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).