(3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid

C31H32O16 — CID 166629125

IUPAC(3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid
SMILESCOC(=O)[C@@]1(C(O)C(C)CC(=O)O)CC(=O)c2c(ccc(-c3ccc4c(c3O)C(=O)C3(O)C(O)C[C@@H](C)[C@H](O)[C@@]3(C(=O)O)O4)c2O)O1
InChIInChI=1S/C31H32O16/c1-11-8-18(33)30(44)26(40)21-17(47-31(30,25(11)39)27(41)42)7-5-14(23(21)37)13-4-6-16-20(22(13)36)15(32)10-29(46-16,28(43)45-3)24(38)12(2)9-19(34)35/h4-7,11-12,18,24-25,33,36-39,44H,8-10H2,1-3H3,(H,34,35)(H,41,42)/t11-,12?,18?,24?,25+,29+,30?,31+/m1/s1
InChIKeyYZKVDIADVLETMZ-YDNPYTSASA-N
MW660.58 g/mol
LogP0.00
Rot. Bonds7

About (3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid

(3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid (PubChem CID 166629125) has the molecular formula C31H32O16 and a molecular weight of 660.58 g/mol. Its IUPAC name is (3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid
PubChem CID166629125
Molecular FormulaC31H32O16
Molecular Weight660.58 g/mol
Exact Mass660.17
IUPAC Name(3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid
SMILESCOC(=O)[C@@]1(C(O)C(C)CC(=O)O)CC(=O)c2c(ccc(-c3ccc4c(c3O)C(=O)C3(O)C(O)C[C@@H](C)[C@H](O)[C@@]3(C(=O)O)O4)c2O)O1
InChIInChI=1S/C31H32O16/c1-11-8-18(33)30(44)26(40)21-17(47-31(30,25(11)39)27(41)42)7-5-14(23(21)37)13-4-6-16-20(22(13)36)15(32)10-29(46-16,28(43)45-3)24(38)12(2)9-19(34)35/h4-7,11-12,18,24-25,33,36-39,44H,8-10H2,1-3H3,(H,34,35)(H,41,42)/t11-,12?,18?,24?,25+,29+,30?,31+/m1/s1
InChIKeyYZKVDIADVLETMZ-YDNPYTSASA-N
XLogP0.00
TPSA274.88 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.58
LogP ≤ 50.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid?
The IUPAC name of (3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid (CID 166629125) is (3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid.
What is the SMILES notation for (3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid?
The canonical SMILES for (3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid is COC(=O)[C@@]1(C(O)C(C)CC(=O)O)CC(=O)c2c(ccc(-c3ccc4c(c3O)C(=O)C3(O)C(O)C[C@@H](C)[C@H](O)[C@@]3(C(=O)O)O4)c2O)O1.
What is the InChIKey of (3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid?
The InChIKey is YZKVDIADVLETMZ-YDNPYTSASA-N. The full InChI is InChI=1S/C31H32O16/c1-11-8-18(33)30(44)26(40)21-17(47-31(30,25(11)39)27(41)42)7-5-14(23(21)37)13-4-6-16-20(22(13)36)15(32)10-29(46-16,28(43)45-3)24(38)12(2)9-19(34)35/h4-7,11-12,18,24-25,33,36-39,44H,8-10H2,1-3H3,(H,34,35)(H,41,42)/t11-,12?,18?,24?,25+,29+,30?,31+/m1/s1.
What are the key properties of (3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid?
(3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid has a molecular weight of 660.58 g/mol, XLogP of 0.00, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,4aR)-7-[(2S)-2-(3-carboxy-1-hydroxy-2-methylpropyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylic acid is sourced from PubChem (CID 166629125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).