(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(hydroxymethyl)-6-[(2R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid

C31H30O16 — CID 101092315

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(hydroxymethyl)-6-[(2R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(hydroxymethyl)-6-[(2R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid (PubChem CID 101092315) has the molecular formula C31H30O16 and a molecular weight of 658.57 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(hydroxymethyl)-6-[(2R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(hydroxymethyl)-6-[(2R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid
• PubChem CID: 101092315
• Molecular Formula: C31H30O16
• Molecular Weight: 658.57 g/mol
• Exact Mass: 658.15
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(hydroxymethyl)-6-[(2R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid
• SMILES: COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C31H30O16/c1-42-17-6-11(2-4-15(17)46-31-26(39)23(36)25(38)29(47-31)30(40)41)27-20(10-32)43-16-5-3-12(7-18(16)44-27)28-24(37)22(35)21-14(34)8-13(33)9-19(21)45-28/h2-9,20,23-29,31-34,36-39H,10H2,1H3,(H,40,41)/t20?,23-,24?,25-,26+,27?,28+,29-,31+/m0/s1
• InChIKey: MFAOFQAVDHJBEL-PESAUWITSA-N
• XLogP: -0.07
• TPSA: 251.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.57
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(hydroxymethyl)-6-[(2R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(hydroxymethyl)-6-[(2R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid (CID 101092315) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(hydroxymethyl)-6-[(2R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(hydroxymethyl)-6-[(2R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(hydroxymethyl)-6-[(2R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid is COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(hydroxymethyl)-6-[(2R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid?

The InChIKey is MFAOFQAVDHJBEL-PESAUWITSA-N. The full InChI is InChI=1S/C31H30O16/c1-42-17-6-11(2-4-15(17)46-31-26(39)23(36)25(38)29(47-31)30(40)41)27-20(10-32)43-16-5-3-12(7-18(16)44-27)28-24(37)22(35)21-14(34)8-13(33)9-19(21)45-28/h2-9,20,23-29,31-34,36-39H,10H2,1H3,(H,40,41)/t20?,23-,24?,25-,26+,27?,28+,29-,31+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(hydroxymethyl)-6-[(2R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(hydroxymethyl)-6-[(2R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid has a molecular weight of 658.57 g/mol, XLogP of -0.07, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(hydroxymethyl)-6-[(2R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 101092315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).