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

C31H44O6 — CID 145476102

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

(7S,10S,15Z)-12-[(E)-3-cyclohept-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 145476102) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is (7S,10S,15Z)-12-[(E)-3-cyclohept-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-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)-12-[(E)-3-cyclohept-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
• PubChem CID: 145476102
• Molecular Formula: C31H44O6
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.31
• IUPAC Name: (7S,10S,15Z)-12-[(E)-3-cyclohept-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-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/C3CC=CCCC3)C[C@@H]3OC3[C@@H](O)C1)O2
• InChI: InChI=1S/C31H44O6/c1-21-17-22(2)19-27(33)31-29(37-31)20-28(26(32)16-15-23-9-5-3-4-6-10-23)36-30(34)14-8-12-24-11-7-13-25(18-21)35-24/h3,5,7-8,11,14-16,21,23-29,31-33H,2,4,6,9-10,12-13,17-20H2,1H3/b14-8-,16-15+/t21?,23?,24?,25?,26?,27-,28?,29-,31?/m0/s1
• InChIKey: LIAITEKXOPRFMS-ZXOBLDMNSA-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)-12-[(E)-3-cyclohept-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-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)-12-[(E)-3-cyclohept-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 145476102) is (7S,10S,15Z)-12-[(E)-3-cyclohept-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-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)-12-[(E)-3-cyclohept-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-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)-12-[(E)-3-cyclohept-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-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/C3CC=CCCC3)C[C@@H]3OC3[C@@H](O)C1)O2.

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

The InChIKey is LIAITEKXOPRFMS-ZXOBLDMNSA-N. The full InChI is InChI=1S/C31H44O6/c1-21-17-22(2)19-27(33)31-29(37-31)20-28(26(32)16-15-23-9-5-3-4-6-10-23)36-30(34)14-8-12-24-11-7-13-25(18-21)35-24/h3,5,7-8,11,14-16,21,23-29,31-33H,2,4,6,9-10,12-13,17-20H2,1H3/b14-8-,16-15+/t21?,23?,24?,25?,26?,27-,28?,29-,31?/m0/s1.

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

(7S,10S,15Z)-12-[(E)-3-cyclohept-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-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)-12-[(E)-3-cyclohept-3-en-1-yl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 145476102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).