[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C30H38O14 — CID 163110469

About [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 163110469) has the molecular formula C30H38O14 and a molecular weight of 622.62 g/mol. Its IUPAC name is [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 163110469
• Molecular Formula: C30H38O14
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.23
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CC1CC(OC2C(O)C(COC(=O)C=Cc3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C30H38O14/c1-14-10-21(25(37)27(39)24(14)36)43-29-26(38)22(13-42-23(35)7-4-15-2-5-17(31)19(33)11-15)44-30(28(29)40)41-9-8-16-3-6-18(32)20(34)12-16/h2-7,11-12,14,21-22,24-34,36-40H,8-10,13H2,1H3
• InChIKey: KLHAHYVXDNVLFZ-UHFFFAOYSA-N
• XLogP: -0.35
• TPSA: 236.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	9
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 [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 163110469) is [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is CC1CC(OC2C(O)C(COC(=O)C=Cc3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(O)C(O)C1O.

What is the InChIKey of [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is KLHAHYVXDNVLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O14/c1-14-10-21(25(37)27(39)24(14)36)43-29-26(38)22(13-42-23(35)7-4-15-2-5-17(31)19(33)11-15)44-30(28(29)40)41-9-8-16-3-6-18(32)20(34)12-16/h2-7,11-12,14,21-22,24-34,36-40H,8-10,13H2,1H3.

What are the key properties of [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 622.62 g/mol, XLogP of -0.35, 10 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163110469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).