(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

C39H56O6Si2 — CID 14564340

IUPAC(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
SMILESCOCOC1=CC(=O)O[C@]12C[C@@H](C)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=C[C@H]2/C=C(\C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H56O6Si2/c1-29(26-43-46(10,11)37(3,4)5)22-32-23-31(30(2)25-39(32)35(42-28-41-9)24-36(40)45-39)27-44-47(38(6,7)8,33-18-14-12-15-19-33)34-20-16-13-17-21-34/h12-24,30,32H,25-28H2,1-11H3/b29-22+/t30-,32-,39+/m1/s1
InChIKeyFAAOZVXVHGRDIR-YCNWAYQGSA-N
MW677.04 g/mol
LogP7.91
Rot. Bonds12

About (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

(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 (PubChem CID 14564340) has the molecular formula C39H56O6Si2 and a molecular weight of 677.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14564340
Molecular FormulaC39H56O6Si2
Molecular Weight677.04 g/mol
Exact Mass676.36
IUPAC Name(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
SMILESCOCOC1=CC(=O)O[C@]12C[C@@H](C)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=C[C@H]2/C=C(\C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H56O6Si2/c1-29(26-43-46(10,11)37(3,4)5)22-32-23-31(30(2)25-39(32)35(42-28-41-9)24-36(40)45-39)27-44-47(38(6,7)8,33-18-14-12-15-19-33)34-20-16-13-17-21-34/h12-24,30,32H,25-28H2,1-11H3/b29-22+/t30-,32-,39+/m1/s1
InChIKeyFAAOZVXVHGRDIR-YCNWAYQGSA-N
XLogP7.91
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.04
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(2R,5S,6S,9R)-2-tert-butyl-6-[(1E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexa-1,5-dienyl]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-1,3-dioxaspiro[4.5]dec-7-en-4-one
CID 11115236
(6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one
CID 134831815
(4S,5R,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-4-hydroxy-5-methyloxan-2-one
CID 11517779
(Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-2,5-dimethylhex-4-en-3-ol
CID 11598732
(1R,2S,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(furan-2-yl)-2,5-dimethylcyclohex-3-en-1-ol
CID 102271694
tert-butyl-[(Z)-2-methylhex-2-enoxy]-diphenylsilane
CID 71217058
[(1R,2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(methoxymethoxymethyl)cyclopropyl]methanol
CID 177392831
tert-butyl-[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)-3-methylbut-2-enoxy]-diphenylsilane
CID 11317720
(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-2-en-1-ol
CID 46192380
tert-butyl-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]methoxy]-diphenylsilane
CID 102242282
tert-butyl-[(E)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoxy]-diphenylsilane
CID 46854164
O-[(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-2-enyl]hydroxylamine
CID 24808385

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCOC1=CC(=O)O[C@]12C[C@@H](C)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=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]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-1-oxaspiro[4.5]deca-3,7-dien-2-one?
The InChIKey is FAAOZVXVHGRDIR-YCNWAYQGSA-N. The full InChI is InChI=1S/C39H56O6Si2/c1-29(26-43-46(10,11)37(3,4)5)22-32-23-31(30(2)25-39(32)35(42-28-41-9)24-36(40)45-39)27-44-47(38(6,7)8,33-18-14-12-15-19-33)34-20-16-13-17-21-34/h12-24,30,32H,25-28H2,1-11H3/b29-22+/t30-,32-,39+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 677.04 g/mol, XLogP of 7.91, 12 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]-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-9-methyl-1-oxaspiro[4.5]deca-3,7-dien-2-one is sourced from PubChem (CID 14564340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).