[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C29H36O14 — CID 163080499

About [(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 163080499) has the molecular formula C29H36O14 and a molecular weight of 608.59 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 163080499
• Molecular Formula: C29H36O14
• Molecular Weight: 608.59 g/mol
• Exact Mass: 608.21
• IUPAC Name: [(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: C[C@H]1O[C@H](OC[C@@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C29H36O14/c1-14-22(34)23(35)25(37)29(41-14)40-13-20-27(43-21(33)9-5-16-4-8-18(31)19(32)12-16)24(36)26(38)28(42-20)39-11-10-15-2-6-17(30)7-3-15/h2-9,12,14,20,22-32,34-38H,10-11,13H2,1H3/t14-,20+,22+,23-,24-,25-,26-,27-,28-,29+/m1/s1
• InChIKey: KSMWWYGBOQEXAH-LSQDVRBHSA-N
• XLogP: -0.72
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.59
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 163080499) is [(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is C[C@H]1O[C@H](OC[C@@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is KSMWWYGBOQEXAH-LSQDVRBHSA-N. The full InChI is InChI=1S/C29H36O14/c1-14-22(34)23(35)25(37)29(41-14)40-13-20-27(43-21(33)9-5-16-4-8-18(31)19(32)12-16)24(36)26(38)28(42-20)39-11-10-15-2-6-17(30)7-3-15/h2-9,12,14,20,22-32,34-38H,10-11,13H2,1H3/t14-,20+,22+,23-,24-,25-,26-,27-,28-,29+/m1/s1.

What are the key properties of [(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 608.59 g/mol, XLogP of -0.72, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163080499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).