(7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-2-en-1-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

C31H44O6 — CID 89241228

About (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-2-en-1-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

(7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-2-en-1-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 89241228) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-2-en-1-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: (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-2-en-1-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: 89241228
• Molecular Formula: C31H44O6
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.31
• IUPAC Name: (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-2-en-1-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(C/C=C/C(=O)OC(C(O)/C=C/C3C=C(C)CCC3)C[C@@H]3OC3[C@@H](O)C1)O2
• InChI: InChI=1S/C31H44O6/c1-20-7-4-8-23(16-20)13-14-26(32)28-19-29-31(37-29)27(33)18-22(3)15-21(2)17-25-11-5-9-24(35-25)10-6-12-30(34)36-28/h5-6,9,12-14,16,21,23-29,31-33H,3-4,7-8,10-11,15,17-19H2,1-2H3/b12-6+,14-13+/t21?,23?,24?,25?,26?,27-,28?,29-,31?/m0/s1
• InChIKey: GEOIKYYTXHSVMJ-DNWUSLKASA-N
• XLogP: 5.12
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-2-en-1-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 (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-2-en-1-yl)prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 89241228) is (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-2-en-1-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 (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-2-en-1-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 (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-2-en-1-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(C/C=C/C(=O)OC(C(O)/C=C/C3C=C(C)CCC3)C[C@@H]3OC3[C@@H](O)C1)O2.

What is the InChIKey of (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-2-en-1-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 GEOIKYYTXHSVMJ-DNWUSLKASA-N. The full InChI is InChI=1S/C31H44O6/c1-20-7-4-8-23(16-20)13-14-26(32)28-19-29-31(37-29)27(33)18-22(3)15-21(2)17-25-11-5-9-24(35-25)10-6-12-30(34)36-28/h5-6,9,12-14,16,21,23-29,31-33H,3-4,7-8,10-11,15,17-19H2,1-2H3/b12-6+,14-13+/t21?,23?,24?,25?,26?,27-,28?,29-,31?/m0/s1.

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

(7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-2-en-1-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 512.69 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10S,15Z)-7-hydroxy-12-[(E)-1-hydroxy-3-(3-methylcyclohex-2-en-1-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 89241228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).