5-(1,2-dihydroxyethyl)-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]-3-hydroxyoxolane-2,4-dione

C27H30O11 — CID 118657247

About 5-(1,2-dihydroxyethyl)-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]-3-hydroxyoxolane-2,4-dione

5-(1,2-dihydroxyethyl)-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]-3-hydroxyoxolane-2,4-dione (PubChem CID 118657247) has the molecular formula C27H30O11 and a molecular weight of 530.53 g/mol. Its IUPAC name is 5-(1,2-dihydroxyethyl)-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]-3-hydroxyoxolane-2,4-dione.

Molecular Properties

• Compound Name: 5-(1,2-dihydroxyethyl)-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]-3-hydroxyoxolane-2,4-dione
• PubChem CID: 118657247
• Molecular Formula: C27H30O11
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.18
• IUPAC Name: 5-(1,2-dihydroxyethyl)-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]-3-hydroxyoxolane-2,4-dione
• SMILES: COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CC(c1ccc(O)cc1)C1(O)C(=O)OC(C(O)CO)C1=O
• InChI: InChI=1S/C27H30O11/c1-13(2)4-9-16-18(30)11-21(37-3)22(23(16)33)19(31)10-17(14-5-7-15(29)8-6-14)27(36)25(34)24(20(32)12-28)38-26(27)35/h4-8,11,17,20,24,28-30,32-33,36H,9-10,12H2,1-3H3
• InChIKey: YPJWDZHTMHZQQB-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 191.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxyethyl)-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]-3-hydroxyoxolane-2,4-dione?

The IUPAC name of 5-(1,2-dihydroxyethyl)-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]-3-hydroxyoxolane-2,4-dione (CID 118657247) is 5-(1,2-dihydroxyethyl)-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]-3-hydroxyoxolane-2,4-dione.

What is the SMILES notation for 5-(1,2-dihydroxyethyl)-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]-3-hydroxyoxolane-2,4-dione?

The canonical SMILES for 5-(1,2-dihydroxyethyl)-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]-3-hydroxyoxolane-2,4-dione is COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CC(c1ccc(O)cc1)C1(O)C(=O)OC(C(O)CO)C1=O.

What is the InChIKey of 5-(1,2-dihydroxyethyl)-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]-3-hydroxyoxolane-2,4-dione?

The InChIKey is YPJWDZHTMHZQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O11/c1-13(2)4-9-16-18(30)11-21(37-3)22(23(16)33)19(31)10-17(14-5-7-15(29)8-6-14)27(36)25(34)24(20(32)12-28)38-26(27)35/h4-8,11,17,20,24,28-30,32-33,36H,9-10,12H2,1-3H3.

What are the key properties of 5-(1,2-dihydroxyethyl)-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]-3-hydroxyoxolane-2,4-dione?

5-(1,2-dihydroxyethyl)-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]-3-hydroxyoxolane-2,4-dione has a molecular weight of 530.53 g/mol, XLogP of 1.26, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,2-dihydroxyethyl)-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]-3-hydroxyoxolane-2,4-dione is sourced from PubChem (CID 118657247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).