3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate

C40H44O20 — CID 172636381

IUPAC3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate
SMILESO=C1C=CC2C3C=CC(C2C1(O)C(=O)OCc1ccccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@](O)(C(=O)OCc1ccccc1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3=O
InChIInChI=1S/C40H44O20/c41-13-24-28(44)30(46)32(48)35(59-24)57-22-7-3-1-5-17(22)15-55-37(51)39(53)21-11-9-20(34(39)50)19-10-12-26(43)40(54,27(19)21)38(52)56-16-18-6-2-4-8-23(18)58-36-33(49)31(47)29(45)25(14-42)60-36/h1-12,19-21,24-25,27-33,35-36,41-42,44-49,53-54H,13-16H2/t19?,20?,21?,24-,25+,27?,28-,29+,30+,31-,32-,33+,35?,36-,39+,40?/m1/s1
InChIKeyKCTIKFZIMJRNKA-DGVKJZANSA-N
MW844.77 g/mol
LogP-3.95
Rot. Bonds12

About 3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate

3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate (PubChem CID 172636381) has the molecular formula C40H44O20 and a molecular weight of 844.77 g/mol. Its IUPAC name is 3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate.

Molecular Properties

Compound Name3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate
PubChem CID172636381
Molecular FormulaC40H44O20
Molecular Weight844.77 g/mol
Exact Mass844.24
IUPAC Name3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate
SMILESO=C1C=CC2C3C=CC(C2C1(O)C(=O)OCc1ccccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@](O)(C(=O)OCc1ccccc1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3=O
InChIInChI=1S/C40H44O20/c41-13-24-28(44)30(46)32(48)35(59-24)57-22-7-3-1-5-17(22)15-55-37(51)39(53)21-11-9-20(34(39)50)19-10-12-26(43)40(54,27(19)21)38(52)56-16-18-6-2-4-8-23(18)58-36-33(49)31(47)29(45)25(14-42)60-36/h1-12,19-21,24-25,27-33,35-36,41-42,44-49,53-54H,13-16H2/t19?,20?,21?,24-,25+,27?,28-,29+,30+,31-,32-,33+,35?,36-,39+,40?/m1/s1
InChIKeyKCTIKFZIMJRNKA-DGVKJZANSA-N
XLogP-3.95
TPSA325.96 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.77
LogP ≤ 5-3.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate with MolForge

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Related Compounds

bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (1S,2S,3S,7S,8S,9R)-3,9-dihydroxy-4,10-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,9-dicarboxylate
CID 124871551
[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 14311133
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
[3-hydroxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 162953000
[3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 162952998
trans-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (3R,5R)-3,5-diacetyloxy-1-hydroxy-4-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylate
CID 164623311
[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 14048611
[2-[(2R,3S,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 71533242
[2-[(2R,3R,5R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (9S)-5,6,9-trihydroxy-10-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9-carboxylate
CID 164724861
[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate
CID 162872558

Frequently Asked Questions

What is the IUPAC name of 3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate?
The IUPAC name of 3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate (CID 172636381) is 3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate.
What is the SMILES notation for 3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate?
The canonical SMILES for 3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate is O=C1C=CC2C3C=CC(C2C1(O)C(=O)OCc1ccccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@](O)(C(=O)OCc1ccccc1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3=O.
What is the InChIKey of 3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate?
The InChIKey is KCTIKFZIMJRNKA-DGVKJZANSA-N. The full InChI is InChI=1S/C40H44O20/c41-13-24-28(44)30(46)32(48)35(59-24)57-22-7-3-1-5-17(22)15-55-37(51)39(53)21-11-9-20(34(39)50)19-10-12-26(43)40(54,27(19)21)38(52)56-16-18-6-2-4-8-23(18)58-36-33(49)31(47)29(45)25(14-42)60-36/h1-12,19-21,24-25,27-33,35-36,41-42,44-49,53-54H,13-16H2/t19?,20?,21?,24-,25+,27?,28-,29+,30+,31-,32-,33+,35?,36-,39+,40?/m1/s1.
What are the key properties of 3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate?
3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate has a molecular weight of 844.77 g/mol, XLogP of -3.95, 12 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate is sourced from PubChem (CID 172636381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).