[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C30H38O14 — CID 101157543

About [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 101157543) has the molecular formula C30H38O14 and a molecular weight of 622.62 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
• PubChem CID: 101157543
• Molecular Formula: C30H38O14
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.23
• IUPAC Name: [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(/C=C\C(=O)O[C@H]2[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](OCCc3ccc(O)cc3)O[C@@H]2CO)cc1O
• InChI: InChI=1S/C30H38O14/c1-15-23(35)24(36)25(37)30(41-15)44-28-26(38)29(40-12-11-16-3-7-18(32)8-4-16)42-21(14-31)27(28)43-22(34)10-6-17-5-9-20(39-2)19(33)13-17/h3-10,13,15,21,23-33,35-38H,11-12,14H2,1-2H3/b10-6-/t15-,21-,23-,24+,25+,26-,27-,28-,29-,30-/m1/s1
• InChIKey: GSHUZFCZCFXDHK-UZRSDUOMSA-N
• XLogP: -0.42
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 101157543) is [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C\C(=O)O[C@H]2[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](OCCc3ccc(O)cc3)O[C@@H]2CO)cc1O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?

The InChIKey is GSHUZFCZCFXDHK-UZRSDUOMSA-N. The full InChI is InChI=1S/C30H38O14/c1-15-23(35)24(36)25(37)30(41-15)44-28-26(38)29(40-12-11-16-3-7-18(32)8-4-16)42-21(14-31)27(28)43-22(34)10-6-17-5-9-20(39-2)19(33)13-17/h3-10,13,15,21,23-33,35-38H,11-12,14H2,1-2H3/b10-6-/t15-,21-,23-,24+,25+,26-,27-,28-,29-,30-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?

[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 622.62 g/mol, XLogP of -0.42, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 101157543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).