(5S,6R,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-1-enyl]-4-(methoxymethoxy)-9-methyl-8-(phenylmethoxymethyl)-1-oxaspiro[4.5]deca-3,7-dien-2-one

C30H44O6Si — CID 134832963

About (5S,6R,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-1-enyl]-4-(methoxymethoxy)-9-methyl-8-(phenylmethoxymethyl)-1-oxaspiro[4.5]deca-3,7-dien-2-one

(5S,6R,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-1-enyl]-4-(methoxymethoxy)-9-methyl-8-(phenylmethoxymethyl)-1-oxaspiro[4.5]deca-3,7-dien-2-one (PubChem CID 134832963) has the molecular formula C30H44O6Si and a molecular weight of 528.76 g/mol. Its IUPAC name is (5S,6R,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-1-enyl]-4-(methoxymethoxy)-9-methyl-8-(phenylmethoxymethyl)-1-oxaspiro[4.5]deca-3,7-dien-2-one.

Molecular Properties

• Compound Name: (5S,6R,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-1-enyl]-4-(methoxymethoxy)-9-methyl-8-(phenylmethoxymethyl)-1-oxaspiro[4.5]deca-3,7-dien-2-one
• PubChem CID: 134832963
• Molecular Formula: C30H44O6Si
• Molecular Weight: 528.76 g/mol
• Exact Mass: 528.29
• IUPAC Name: (5S,6R,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-1-enyl]-4-(methoxymethoxy)-9-methyl-8-(phenylmethoxymethyl)-1-oxaspiro[4.5]deca-3,7-dien-2-one
• SMILES: COCOC1=CC(=O)O[C@]12C[C@@H](C)C(COCc1ccccc1)=C[C@H]2/C=C(\C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H44O6Si/c1-22(18-35-37(7,8)29(3,4)5)14-26-15-25(20-33-19-24-12-10-9-11-13-24)23(2)17-30(26)27(34-21-32-6)16-28(31)36-30/h9-16,23,26H,17-21H2,1-8H3/b22-14+/t23-,26-,30+/m1/s1
• InChIKey: PFASESBUMUWVSD-BUMKOWSPSA-N
• XLogP: 6.55
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.76
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-1-enyl]-4-(methoxymethoxy)-9-methyl-8-(phenylmethoxymethyl)-1-oxaspiro[4.5]deca-3,7-dien-2-one?

The IUPAC name of (5S,6R,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-1-enyl]-4-(methoxymethoxy)-9-methyl-8-(phenylmethoxymethyl)-1-oxaspiro[4.5]deca-3,7-dien-2-one (CID 134832963) is (5S,6R,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-1-enyl]-4-(methoxymethoxy)-9-methyl-8-(phenylmethoxymethyl)-1-oxaspiro[4.5]deca-3,7-dien-2-one.

What is the SMILES notation for (5S,6R,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-1-enyl]-4-(methoxymethoxy)-9-methyl-8-(phenylmethoxymethyl)-1-oxaspiro[4.5]deca-3,7-dien-2-one?

The canonical SMILES for (5S,6R,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-1-enyl]-4-(methoxymethoxy)-9-methyl-8-(phenylmethoxymethyl)-1-oxaspiro[4.5]deca-3,7-dien-2-one is COCOC1=CC(=O)O[C@]12C[C@@H](C)C(COCc1ccccc1)=C[C@H]2/C=C(\C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (5S,6R,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-1-enyl]-4-(methoxymethoxy)-9-methyl-8-(phenylmethoxymethyl)-1-oxaspiro[4.5]deca-3,7-dien-2-one?

The InChIKey is PFASESBUMUWVSD-BUMKOWSPSA-N. The full InChI is InChI=1S/C30H44O6Si/c1-22(18-35-37(7,8)29(3,4)5)14-26-15-25(20-33-19-24-12-10-9-11-13-24)23(2)17-30(26)27(34-21-32-6)16-28(31)36-30/h9-16,23,26H,17-21H2,1-8H3/b22-14+/t23-,26-,30+/m1/s1.

What are the key properties of (5S,6R,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-1-enyl]-4-(methoxymethoxy)-9-methyl-8-(phenylmethoxymethyl)-1-oxaspiro[4.5]deca-3,7-dien-2-one?

(5S,6R,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-1-enyl]-4-(methoxymethoxy)-9-methyl-8-(phenylmethoxymethyl)-1-oxaspiro[4.5]deca-3,7-dien-2-one has a molecular weight of 528.76 g/mol, XLogP of 6.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-1-enyl]-4-(methoxymethoxy)-9-methyl-8-(phenylmethoxymethyl)-1-oxaspiro[4.5]deca-3,7-dien-2-one is sourced from PubChem (CID 134832963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).