[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C31H32O13 — CID 171318781

About [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 171318781) has the molecular formula C31H32O13 and a molecular weight of 612.58 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 171318781
• Molecular Formula: C31H32O13
• Molecular Weight: 612.58 g/mol
• Exact Mass: 612.18
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
• InChI: InChI=1S/C31H32O13/c1-41-24-12-17(5-9-20(24)33)6-11-26(37)42-15-25-28(38)29(39)30(40)31(44-25)43-19-13-22(35)27(23(36)14-19)21(34)10-4-16-2-7-18(32)8-3-16/h2-3,5-9,11-14,25,28-33,35-36,38-40H,4,10,15H2,1H3/t25-,28-,29+,30-,31-/m1/s1
• InChIKey: XPDRWWOVCUXRNF-KLBVUYHRSA-N
• XLogP: 1.78
• TPSA: 212.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.58
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 171318781) is [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is XPDRWWOVCUXRNF-KLBVUYHRSA-N. The full InChI is InChI=1S/C31H32O13/c1-41-24-12-17(5-9-20(24)33)6-11-26(37)42-15-25-28(38)29(39)30(40)31(44-25)43-19-13-22(35)27(23(36)14-19)21(34)10-4-16-2-7-18(32)8-3-16/h2-3,5-9,11-14,25,28-33,35-36,38-40H,4,10,15H2,1H3/t25-,28-,29+,30-,31-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 612.58 g/mol, XLogP of 1.78, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 171318781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).