[6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C31H44O12 — CID 167996507

About [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 167996507) has the molecular formula C31H44O12 and a molecular weight of 608.68 g/mol. Its IUPAC name is [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 167996507
• Molecular Formula: C31H44O12
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.28
• IUPAC Name: [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: C=CC(C)(CCC=C(C)C)OC1OC(CO)C(OC(=O)/C=C/c2ccc(O)cc2)C(OC2OC(C)C(O)C(O)C2O)C1O
• InChI: InChI=1S/C31H44O12/c1-6-31(5,15-7-8-17(2)3)43-30-26(38)28(42-29-25(37)24(36)23(35)18(4)39-29)27(21(16-32)40-30)41-22(34)14-11-19-9-12-20(33)13-10-19/h6,8-14,18,21,23-30,32-33,35-38H,1,7,15-16H2,2-5H3/b14-11+
• InChIKey: MTWYOPMNIPFQKJ-SDNWHVSQSA-N
• XLogP: 1.32
• TPSA: 184.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 167996507) is [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is C=CC(C)(CCC=C(C)C)OC1OC(CO)C(OC(=O)/C=C/c2ccc(O)cc2)C(OC2OC(C)C(O)C(O)C2O)C1O.

What is the InChIKey of [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is MTWYOPMNIPFQKJ-SDNWHVSQSA-N. The full InChI is InChI=1S/C31H44O12/c1-6-31(5,15-7-8-17(2)3)43-30-26(38)28(42-29-25(37)24(36)23(35)18(4)39-29)27(21(16-32)40-30)41-22(34)14-11-19-9-12-20(33)13-10-19/h6,8-14,18,21,23-30,32-33,35-38H,1,7,15-16H2,2-5H3/b14-11+.

What are the key properties of [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 608.68 g/mol, XLogP of 1.32, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 167996507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).