9,10,11-trihydroxy-7-[2-hydroxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one

C30H44O8 — CID 91132338

About 9,10,11-trihydroxy-7-[2-hydroxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one

9,10,11-trihydroxy-7-[2-hydroxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one (PubChem CID 91132338) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is 9,10,11-trihydroxy-7-[2-hydroxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one.

Molecular Properties

• Compound Name: 9,10,11-trihydroxy-7-[2-hydroxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one
• PubChem CID: 91132338
• Molecular Formula: C30H44O8
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.30
• IUPAC Name: 9,10,11-trihydroxy-7-[2-hydroxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one
• SMILES: C=C1CCCC2CC=CC(CC=CC(=O)OC(CC(O)C=CC3CC(C)=CCO3)CC(O)C(O)C(O)C1)O2
• InChI: InChI=1S/C30H44O8/c1-20-6-3-7-23-8-4-9-24(37-23)10-5-11-29(34)38-26(19-28(33)30(35)27(32)17-20)18-22(31)12-13-25-16-21(2)14-15-36-25/h4-5,9,11-14,22-28,30-33,35H,1,3,6-8,10,15-19H2,2H3
• InChIKey: NMZXZVWFNUTOPH-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,10,11-trihydroxy-7-[2-hydroxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one?

The IUPAC name of 9,10,11-trihydroxy-7-[2-hydroxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one (CID 91132338) is 9,10,11-trihydroxy-7-[2-hydroxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one.

What is the SMILES notation for 9,10,11-trihydroxy-7-[2-hydroxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one?

The canonical SMILES for 9,10,11-trihydroxy-7-[2-hydroxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one is C=C1CCCC2CC=CC(CC=CC(=O)OC(CC(O)C=CC3CC(C)=CCO3)CC(O)C(O)C(O)C1)O2.

What is the InChIKey of 9,10,11-trihydroxy-7-[2-hydroxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one?

The InChIKey is NMZXZVWFNUTOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O8/c1-20-6-3-7-23-8-4-9-24(37-23)10-5-11-29(34)38-26(19-28(33)30(35)27(32)17-20)18-22(31)12-13-25-16-21(2)14-15-36-25/h4-5,9,11-14,22-28,30-33,35H,1,3,6-8,10,15-19H2,2H3.

What are the key properties of 9,10,11-trihydroxy-7-[2-hydroxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one?

9,10,11-trihydroxy-7-[2-hydroxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one has a molecular weight of 532.67 g/mol, XLogP of 3.20, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9,10,11-trihydroxy-7-[2-hydroxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one is sourced from PubChem (CID 91132338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).