7-hydroxy-12-[1-hydroxy-3-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

C30H40O8 — CID 73324030

About 7-hydroxy-12-[1-hydroxy-3-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

7-hydroxy-12-[1-hydroxy-3-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 73324030) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is 7-hydroxy-12-[1-hydroxy-3-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

Molecular Properties

• Compound Name: 7-hydroxy-12-[1-hydroxy-3-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
• PubChem CID: 73324030
• Molecular Formula: C30H40O8
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.27
• IUPAC Name: 7-hydroxy-12-[1-hydroxy-3-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
• SMILES: C=C1CC(C)CC2CC=CC(CC=CC(=O)OC(C(O)C=CC3CC(C)=CC(=O)O3)CC3OC3C(O)C1)O2
• InChI: InChI=1S/C30H40O8/c1-18-12-19(2)15-25(32)30-27(38-30)17-26(24(31)11-10-23-14-20(3)16-29(34)36-23)37-28(33)9-5-7-21-6-4-8-22(13-18)35-21/h4-6,9-11,16,18,21-27,30-32H,2,7-8,12-15,17H2,1,3H3
• InChIKey: NUXJLCUOWNGMFR-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 114.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-12-[1-hydroxy-3-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?

The IUPAC name of 7-hydroxy-12-[1-hydroxy-3-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 73324030) is 7-hydroxy-12-[1-hydroxy-3-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

What is the SMILES notation for 7-hydroxy-12-[1-hydroxy-3-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?

The canonical SMILES for 7-hydroxy-12-[1-hydroxy-3-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is C=C1CC(C)CC2CC=CC(CC=CC(=O)OC(C(O)C=CC3CC(C)=CC(=O)O3)CC3OC3C(O)C1)O2.

What is the InChIKey of 7-hydroxy-12-[1-hydroxy-3-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?

The InChIKey is NUXJLCUOWNGMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O8/c1-18-12-19(2)15-25(32)30-27(38-30)17-26(24(31)11-10-23-14-20(3)16-29(34)36-23)37-28(33)9-5-7-21-6-4-8-22(13-18)35-21/h4-6,9-11,16,18,21-27,30-32H,2,7-8,12-15,17H2,1,3H3.

What are the key properties of 7-hydroxy-12-[1-hydroxy-3-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?

7-hydroxy-12-[1-hydroxy-3-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 528.64 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-12-[1-hydroxy-3-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 73324030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).