(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,7-dimethyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

C37H58O6Si — CID 89079716

About (1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,7-dimethyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,7-dimethyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 89079716) has the molecular formula C37H58O6Si and a molecular weight of 626.95 g/mol. Its IUPAC name is (1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,7-dimethyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

Molecular Properties

• Compound Name: (1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,7-dimethyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
• PubChem CID: 89079716
• Molecular Formula: C37H58O6Si
• Molecular Weight: 626.95 g/mol
• Exact Mass: 626.40
• IUPAC Name: (1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,7-dimethyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
• SMILES: C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](/C=C/[C@@H]3CC(C)=CCO3)O[Si](C)(C)C(C)(C)C)C[C@H]3O[C@@H]3[C@@H](C)C1)O2
• InChI: InChI=1S/C37H58O6Si/c1-25-18-19-39-30(22-25)16-17-32(43-44(8,9)37(5,6)7)33-24-34-36(42-34)28(4)21-26(2)20-27(3)23-31-14-10-12-29(40-31)13-11-15-35(38)41-33/h10-12,15-18,27-34,36H,2,13-14,19-24H2,1,3-9H3/b15-11+,17-16+/t27-,28-,29-,30+,31-,32+,33-,34+,36+/m0/s1
• InChIKey: FALIQYYYPDPPNG-SOKONGRCSA-N
• XLogP: 8.41
• TPSA: 66.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.95
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,7-dimethyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?

The IUPAC name of (1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,7-dimethyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 89079716) is (1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,7-dimethyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

What is the SMILES notation for (1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,7-dimethyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?

The canonical SMILES for (1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,7-dimethyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](/C=C/[C@@H]3CC(C)=CCO3)O[Si](C)(C)C(C)(C)C)C[C@H]3O[C@@H]3[C@@H](C)C1)O2.

What is the InChIKey of (1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,7-dimethyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?

The InChIKey is FALIQYYYPDPPNG-SOKONGRCSA-N. The full InChI is InChI=1S/C37H58O6Si/c1-25-18-19-39-30(22-25)16-17-32(43-44(8,9)37(5,6)7)33-24-34-36(42-34)28(4)21-26(2)20-27(3)23-31-14-10-12-29(40-31)13-11-15-35(38)41-33/h10-12,15-18,27-34,36H,2,13-14,19-24H2,1,3-9H3/b15-11+,17-16+/t27-,28-,29-,30+,31-,32+,33-,34+,36+/m0/s1.

What are the key properties of (1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,7-dimethyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?

(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,7-dimethyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 626.95 g/mol, XLogP of 8.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3,7-dimethyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 89079716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).