(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

C43H64O5Si2 — CID 11115236

IUPAC(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
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H]1C=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)C[C@]12O[C@@H](C(C)(C)C)OC2=O
InChIInChI=1S/C43H64O5Si2/c1-15-22-37(48-49(13,14)41(7,8)9)31(2)27-34-28-33(32(3)29-43(34)38(44)46-39(47-43)40(4,5)6)30-45-50(42(10,11)12,35-23-18-16-19-24-35)36-25-20-17-21-26-36/h15-21,23-28,32,34,37,39H,1,22,29-30H2,2-14H3/b31-27+/t32-,34-,37+,39+,43+/m1/s1
InChIKeyNEBNFLBNIDXOOK-BIGGMSTASA-N
MW717.15 g/mol
LogP9.74
Rot. Bonds11

About (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

(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 (PubChem CID 11115236) has the molecular formula C43H64O5Si2 and a molecular weight of 717.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11115236
Molecular FormulaC43H64O5Si2
Molecular Weight717.15 g/mol
Exact Mass716.43
IUPAC Name(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
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H]1C=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)C[C@]12O[C@@H](C(C)(C)C)OC2=O
InChIInChI=1S/C43H64O5Si2/c1-15-22-37(48-49(13,14)41(7,8)9)31(2)27-34-28-33(32(3)29-43(34)38(44)46-39(47-43)40(4,5)6)30-45-50(42(10,11)12,35-23-18-16-19-24-35)36-25-20-17-21-26-36/h15-21,23-28,32,34,37,39H,1,22,29-30H2,2-14H3/b31-27+/t32-,34-,37+,39+,43+/m1/s1
InChIKeyNEBNFLBNIDXOOK-BIGGMSTASA-N
XLogP9.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.15
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 25227816
(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-1,3-dioxolan-2-one
CID 134880347
(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol
CID 56600016
ethyl (E)-3-[(2R,5S,6S,9R)-2-tert-butyl-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-1,3-dioxaspiro[4.5]dec-7-en-6-yl]-2-methylprop-2-enoate
CID 100914432
tert-butyl-[2-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]-diphenylsilane
CID 11541417
(3S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 71234875
(1S)-1-[(2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]but-3-en-1-ol
CID 14824006
(1R)-1-[(2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]but-3-en-1-ol
CID 10905059
(4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol
CID 71551406
(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
(3aR,6S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 24767460

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H]1C=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)C[C@]12O[C@@H](C(C)(C)C)OC2=O.
What is the InChIKey of (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?
The InChIKey is NEBNFLBNIDXOOK-BIGGMSTASA-N. The full InChI is InChI=1S/C43H64O5Si2/c1-15-22-37(48-49(13,14)41(7,8)9)31(2)27-34-28-33(32(3)29-43(34)38(44)46-39(47-43)40(4,5)6)30-45-50(42(10,11)12,35-23-18-16-19-24-35)36-25-20-17-21-26-36/h15-21,23-28,32,34,37,39H,1,22,29-30H2,2-14H3/b31-27+/t32-,34-,37+,39+,43+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 717.15 g/mol, XLogP of 9.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11115236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).