(2S,3S,4S,5R,6R)-6-[[(1R,2R,3S)-7,8-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C27H34O14 — CID 93473109

About (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S)-7,8-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(1R,2R,3S)-7,8-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 93473109) has the molecular formula C27H34O14 and a molecular weight of 582.56 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S)-7,8-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S)-7,8-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 93473109
• Molecular Formula: C27H34O14
• Molecular Weight: 582.56 g/mol
• Exact Mass: 582.19
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S)-7,8-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COc1cc(C2c3c(cc(OC)c(O)c3O)C[C@H](CO)[C@@H]2CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
• InChI: InChI=1S/C27H34O14/c1-37-14-6-11(7-15(38-2)19(14)29)17-13(9-40-27-24(34)22(32)23(33)25(41-27)26(35)36)12(8-28)4-10-5-16(39-3)20(30)21(31)18(10)17/h5-7,12-13,17,22-25,27-34H,4,8-9H2,1-3H3,(H,35,36)/t12-,13+,17?,22+,23+,24-,25+,27-/m1/s1
• InChIKey: UCJMCXNBGYQTIQ-GSLBSQJYSA-N
• XLogP: -0.35
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.56
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S)-7,8-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S)-7,8-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 93473109) is (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S)-7,8-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S)-7,8-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S)-7,8-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1cc(C2c3c(cc(OC)c(O)c3O)C[C@H](CO)[C@@H]2CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S)-7,8-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is UCJMCXNBGYQTIQ-GSLBSQJYSA-N. The full InChI is InChI=1S/C27H34O14/c1-37-14-6-11(7-15(38-2)19(14)29)17-13(9-40-27-24(34)22(32)23(33)25(41-27)26(35)36)12(8-28)4-10-5-16(39-3)20(30)21(31)18(10)17/h5-7,12-13,17,22-25,27-34H,4,8-9H2,1-3H3,(H,35,36)/t12-,13+,17?,22+,23+,24-,25+,27-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S)-7,8-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[[(1R,2R,3S)-7,8-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 582.56 g/mol, XLogP of -0.35, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(1R,2R,3S)-7,8-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 93473109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).