8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one

C34H50O12 — CID 163130181

About 8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one

8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one (PubChem CID 163130181) has the molecular formula C34H50O12 and a molecular weight of 650.76 g/mol. Its IUPAC name is 8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one.

Molecular Properties

• Compound Name: 8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
• PubChem CID: 163130181
• Molecular Formula: C34H50O12
• Molecular Weight: 650.76 g/mol
• Exact Mass: 650.33
• IUPAC Name: 8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
• SMILES: COC1C(O)C(OC2CCC3(C)C(=CCC4C(=O)OC5COC6(C)OC=C(CCC43)C56)C2)OC(C)C1OC1CC(O)C(O)C(C)O1
• InChI: InChI=1S/C34H50O12/c1-16-27(36)23(35)13-25(42-16)46-29-17(2)43-32(28(37)30(29)39-5)44-20-10-11-33(3)19(12-20)7-8-21-22(33)9-6-18-14-40-34(4)26(18)24(15-41-34)45-31(21)38/h7,14,16-17,20-30,32,35-37H,6,8-13,15H2,1-5H3
• InChIKey: FVTPLBKGSPXMSB-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 151.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.76
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one?

The IUPAC name of 8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one (CID 163130181) is 8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one.

What is the SMILES notation for 8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one?

The canonical SMILES for 8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one is COC1C(O)C(OC2CCC3(C)C(=CCC4C(=O)OC5COC6(C)OC=C(CCC43)C56)C2)OC(C)C1OC1CC(O)C(O)C(C)O1.

What is the InChIKey of 8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one?

The InChIKey is FVTPLBKGSPXMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O12/c1-16-27(36)23(35)13-25(42-16)46-29-17(2)43-32(28(37)30(29)39-5)44-20-10-11-33(3)19(12-20)7-8-21-22(33)9-6-18-14-40-34(4)26(18)24(15-41-34)45-31(21)38/h7,14,16-17,20-30,32,35-37H,6,8-13,15H2,1-5H3.

What are the key properties of 8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one?

8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one has a molecular weight of 650.76 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one is sourced from PubChem (CID 163130181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).