3-[4,5-dihydroxy-3-(6-hydroxy-4,5-dimethoxy-3,7-dimethyloxepan-2-yl)oxy-6-methyloxan-2-yl]oxy-15-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione

C36H38O14 — CID 123286307

About 3-[4,5-dihydroxy-3-(6-hydroxy-4,5-dimethoxy-3,7-dimethyloxepan-2-yl)oxy-6-methyloxan-2-yl]oxy-15-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione

3-[4,5-dihydroxy-3-(6-hydroxy-4,5-dimethoxy-3,7-dimethyloxepan-2-yl)oxy-6-methyloxan-2-yl]oxy-15-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione (PubChem CID 123286307) has the molecular formula C36H38O14 and a molecular weight of 694.69 g/mol. Its IUPAC name is 3-[4,5-dihydroxy-3-(6-hydroxy-4,5-dimethoxy-3,7-dimethyloxepan-2-yl)oxy-6-methyloxan-2-yl]oxy-15-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione.

Molecular Properties

• Compound Name: 3-[4,5-dihydroxy-3-(6-hydroxy-4,5-dimethoxy-3,7-dimethyloxepan-2-yl)oxy-6-methyloxan-2-yl]oxy-15-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
• PubChem CID: 123286307
• Molecular Formula: C36H38O14
• Molecular Weight: 694.69 g/mol
• Exact Mass: 694.23
• IUPAC Name: 3-[4,5-dihydroxy-3-(6-hydroxy-4,5-dimethoxy-3,7-dimethyloxepan-2-yl)oxy-6-methyloxan-2-yl]oxy-15-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
• SMILES: C=Cc1ccc2oc(=O)c3c(O)c4cccc(OC5OC(C)C(O)C(O)C5OC5OC(C)C(O)C(OC)C(OC)C5C)c4c4oc(=O)c1c2c34
• InChI: InChI=1S/C36H38O14/c1-7-16-11-12-19-22-20(16)33(41)49-30-21-17(27(39)24(23(22)30)34(42)47-19)9-8-10-18(21)48-36-32(28(40)25(37)14(3)46-36)50-35-13(2)29(43-5)31(44-6)26(38)15(4)45-35/h7-15,25-26,28-29,31-32,35-40H,1H2,2-6H3
• InChIKey: FVSCREAHTCDSKI-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 196.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.69
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dihydroxy-3-(6-hydroxy-4,5-dimethoxy-3,7-dimethyloxepan-2-yl)oxy-6-methyloxan-2-yl]oxy-15-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione?

The IUPAC name of 3-[4,5-dihydroxy-3-(6-hydroxy-4,5-dimethoxy-3,7-dimethyloxepan-2-yl)oxy-6-methyloxan-2-yl]oxy-15-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione (CID 123286307) is 3-[4,5-dihydroxy-3-(6-hydroxy-4,5-dimethoxy-3,7-dimethyloxepan-2-yl)oxy-6-methyloxan-2-yl]oxy-15-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione.

What is the SMILES notation for 3-[4,5-dihydroxy-3-(6-hydroxy-4,5-dimethoxy-3,7-dimethyloxepan-2-yl)oxy-6-methyloxan-2-yl]oxy-15-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione?

The canonical SMILES for 3-[4,5-dihydroxy-3-(6-hydroxy-4,5-dimethoxy-3,7-dimethyloxepan-2-yl)oxy-6-methyloxan-2-yl]oxy-15-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione is C=Cc1ccc2oc(=O)c3c(O)c4cccc(OC5OC(C)C(O)C(O)C5OC5OC(C)C(O)C(OC)C(OC)C5C)c4c4oc(=O)c1c2c34.

What is the InChIKey of 3-[4,5-dihydroxy-3-(6-hydroxy-4,5-dimethoxy-3,7-dimethyloxepan-2-yl)oxy-6-methyloxan-2-yl]oxy-15-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione?

The InChIKey is FVSCREAHTCDSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O14/c1-7-16-11-12-19-22-20(16)33(41)49-30-21-17(27(39)24(23(22)30)34(42)47-19)9-8-10-18(21)48-36-32(28(40)25(37)14(3)46-36)50-35-13(2)29(43-5)31(44-6)26(38)15(4)45-35/h7-15,25-26,28-29,31-32,35-40H,1H2,2-6H3.

What are the key properties of 3-[4,5-dihydroxy-3-(6-hydroxy-4,5-dimethoxy-3,7-dimethyloxepan-2-yl)oxy-6-methyloxan-2-yl]oxy-15-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione?

3-[4,5-dihydroxy-3-(6-hydroxy-4,5-dimethoxy-3,7-dimethyloxepan-2-yl)oxy-6-methyloxan-2-yl]oxy-15-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione has a molecular weight of 694.69 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,5-dihydroxy-3-(6-hydroxy-4,5-dimethoxy-3,7-dimethyloxepan-2-yl)oxy-6-methyloxan-2-yl]oxy-15-ethenyl-8-hydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione is sourced from PubChem (CID 123286307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).