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

C49H68O7Si2 — CID 10996449

IUPAC(5S,6R,9R)-6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-3-phenylmethoxy-1-oxaspiro[4.5]deca-3,7-dien-2-one
SMILESCOCOC1=C(OCc2ccccc2)C(=O)O[C@]12C[C@@H](C)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=C[C@H]2/C=C/CCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H68O7Si2/c1-38-34-49(45(53-37-51-8)44(46(50)56-49)52-35-39-25-17-14-18-26-39)41(27-19-12-11-13-24-32-54-57(9,10)47(2,3)4)33-40(38)36-55-58(48(5,6)7,42-28-20-15-21-29-42)43-30-22-16-23-31-43/h14-23,25-31,33,38,41H,11-13,24,32,34-37H2,1-10H3/b27-19+/t38-,41-,49+/m1/s1
InChIKeySVNCHQMLPYSMLG-PFVDQAERSA-N
MW825.25 g/mol
LogP10.63
Rot. Bonds19

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

(5S,6R,9R)-6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-3-phenylmethoxy-1-oxaspiro[4.5]deca-3,7-dien-2-one (PubChem CID 10996449) has the molecular formula C49H68O7Si2 and a molecular weight of 825.25 g/mol. Its IUPAC name is (5S,6R,9R)-6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-3-phenylmethoxy-1-oxaspiro[4.5]deca-3,7-dien-2-one.

Molecular Properties

Compound Name(5S,6R,9R)-6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-3-phenylmethoxy-1-oxaspiro[4.5]deca-3,7-dien-2-one
PubChem CID10996449
Molecular FormulaC49H68O7Si2
Molecular Weight825.25 g/mol
Exact Mass824.45
IUPAC Name(5S,6R,9R)-6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-3-phenylmethoxy-1-oxaspiro[4.5]deca-3,7-dien-2-one
SMILESCOCOC1=C(OCc2ccccc2)C(=O)O[C@]12C[C@@H](C)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=C[C@H]2/C=C/CCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H68O7Si2/c1-38-34-49(45(53-37-51-8)44(46(50)56-49)52-35-39-25-17-14-18-26-39)41(27-19-12-11-13-24-32-54-57(9,10)47(2,3)4)33-40(38)36-55-58(48(5,6)7,42-28-20-15-21-29-42)43-30-22-16-23-31-43/h14-23,25-31,33,38,41H,11-13,24,32,34-37H2,1-10H3/b27-19+/t38-,41-,49+/m1/s1
InChIKeySVNCHQMLPYSMLG-PFVDQAERSA-N
XLogP10.63
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.25
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze (5S,6R,9R)-6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-3-phenylmethoxy-1-oxaspiro[4.5]deca-3,7-dien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,6S,9S)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-6,9-dimethyl-1-oxaspiro[4.5]deca-3,7-dien-2-one
CID 10963467
(5S,6S,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-6,9-dimethyl-1-oxaspiro[4.5]deca-3,7-dien-2-one
CID 11028802
tert-butyl (E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-(phenylmethoxymethoxy)hept-2-enoate
CID 11227100
(5S,6S,9S)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-6,9-dimethyl-1-oxaspiro[4.5]deca-3,7-dien-2-one
CID 11445314
(5S,6S,9R)-6,8-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-6,9-dimethyl-1-oxaspiro[4.5]deca-3,7-dien-2-one
CID 11714755
(5S,6R,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-1-oxaspiro[4.5]deca-3,7-dien-2-one
CID 14564340
(5R,6S,9S)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-6,9-dimethyl-1-oxaspiro[4.5]deca-3,7-dien-2-one
CID 16083583
tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane
CID 24938593
(5R,6S,9R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-6,9-dimethyl-1-oxaspiro[4.5]deca-3,7-dien-2-one
CID 101933908
(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
tert-butyl 2-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxyacetate
CID 134835643
methyl (2E)-2-[(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-1,10-dioxaspiro[4.5]decan-2-ylidene]acetate
CID 134997533

Frequently Asked Questions

What is the IUPAC name of (5S,6R,9R)-6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-3-phenylmethoxy-1-oxaspiro[4.5]deca-3,7-dien-2-one?
The IUPAC name of (5S,6R,9R)-6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-3-phenylmethoxy-1-oxaspiro[4.5]deca-3,7-dien-2-one (CID 10996449) is (5S,6R,9R)-6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-3-phenylmethoxy-1-oxaspiro[4.5]deca-3,7-dien-2-one.
What is the SMILES notation for (5S,6R,9R)-6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-3-phenylmethoxy-1-oxaspiro[4.5]deca-3,7-dien-2-one?
The canonical SMILES for (5S,6R,9R)-6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-3-phenylmethoxy-1-oxaspiro[4.5]deca-3,7-dien-2-one is COCOC1=C(OCc2ccccc2)C(=O)O[C@]12C[C@@H](C)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=C[C@H]2/C=C/CCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S,6R,9R)-6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-3-phenylmethoxy-1-oxaspiro[4.5]deca-3,7-dien-2-one?
The InChIKey is SVNCHQMLPYSMLG-PFVDQAERSA-N. The full InChI is InChI=1S/C49H68O7Si2/c1-38-34-49(45(53-37-51-8)44(46(50)56-49)52-35-39-25-17-14-18-26-39)41(27-19-12-11-13-24-32-54-57(9,10)47(2,3)4)33-40(38)36-55-58(48(5,6)7,42-28-20-15-21-29-42)43-30-22-16-23-31-43/h14-23,25-31,33,38,41H,11-13,24,32,34-37H2,1-10H3/b27-19+/t38-,41-,49+/m1/s1.
What are the key properties of (5S,6R,9R)-6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-3-phenylmethoxy-1-oxaspiro[4.5]deca-3,7-dien-2-one?
(5S,6R,9R)-6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-3-phenylmethoxy-1-oxaspiro[4.5]deca-3,7-dien-2-one has a molecular weight of 825.25 g/mol, XLogP of 10.63, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,9R)-6-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-3-phenylmethoxy-1-oxaspiro[4.5]deca-3,7-dien-2-one is sourced from PubChem (CID 10996449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).