(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

C27H32O15 — CID 163129287

About (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 163129287) has the molecular formula C27H32O15 and a molecular weight of 596.54 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 163129287
• Molecular Formula: C27H32O15
• Molecular Weight: 596.54 g/mol
• Exact Mass: 596.17
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES: C[C@H]1O[C@H](OC[C@H]2O[C@@H](OC3=C(c4ccc(O)c(O)c4)OC4C=C(O)C=C(O)C4=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H32O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,16,18-24,26-37H,8H2,1H3/t9-,16?,18-,19-,20-,21+,22+,23-,24-,26+,27-/m1/s1
• InChIKey: FMZSMNNQIPHVCT-YGNYWPHTSA-N
• XLogP: -1.34
• TPSA: 248.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 163129287) is (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is C[C@H]1O[C@H](OC[C@H]2O[C@@H](OC3=C(c4ccc(O)c(O)c4)OC4C=C(O)C=C(O)C4=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is FMZSMNNQIPHVCT-YGNYWPHTSA-N. The full InChI is InChI=1S/C27H32O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,16,18-24,26-37H,8H2,1H3/t9-,16?,18-,19-,20-,21+,22+,23-,24-,26+,27-/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 596.54 g/mol, XLogP of -1.34, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163129287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).