(1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one

C28H48O5Si2 — CID 102325937

IUPAC(1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one
SMILESC=C1C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CCC(=C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]12
InChIInChI=1S/C28H48O5Si2/c1-20-16-14-13-15-17-23(29)31-22(19-30-34(9,10)27(3,4)5)18-21(2)24-26(32-24)25(20)33-35(11,12)28(6,7)8/h22,24-26H,1-2,15-19H2,3-12H3/t22-,24+,25-,26-/m0/s1
InChIKeyNWMYBXBLQUBVEH-TWFMJERGSA-N
MW520.86 g/mol
LogP6.77
Rot. Bonds5

About (1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one

(1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one (PubChem CID 102325937) has the molecular formula C28H48O5Si2 and a molecular weight of 520.86 g/mol. Its IUPAC name is (1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one.

Molecular Properties

Compound Name(1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one
PubChem CID102325937
Molecular FormulaC28H48O5Si2
Molecular Weight520.86 g/mol
Exact Mass520.30
IUPAC Name(1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one
SMILESC=C1C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CCC(=C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]12
InChIInChI=1S/C28H48O5Si2/c1-20-16-14-13-15-17-23(29)31-22(19-30-34(9,10)27(3,4)5)18-21(2)24-26(32-24)25(20)33-35(11,12)28(6,7)8/h22,24-26H,1-2,15-19H2,3-12H3/t22-,24+,25-,26-/m0/s1
InChIKeyNWMYBXBLQUBVEH-TWFMJERGSA-N
XLogP6.77
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.86
LogP ≤ 56.77
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
CID 134887328
(1R,4S,13R,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one
CID 134887427
(1R,4S,13R,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,10,12-trimethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
CID 134980669
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
CID 135074595
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1R)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
CID 42631875
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
CID 102325943
[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 59916205
[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 140867319
[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhex-5-enyl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 153438113
[(2R)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 153438125
[(2R,5S)-4-methylidene-5-(5-methyl-3-triethylsilyloxyhepta-5,6-dienyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 173655516
[(1S,2S,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate
CID 25257969

Frequently Asked Questions

What is the IUPAC name of (1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one?
The IUPAC name of (1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one (CID 102325937) is (1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one.
What is the SMILES notation for (1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one?
The canonical SMILES for (1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one is C=C1C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CCC(=C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]12.
What is the InChIKey of (1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one?
The InChIKey is NWMYBXBLQUBVEH-TWFMJERGSA-N. The full InChI is InChI=1S/C28H48O5Si2/c1-20-16-14-13-15-17-23(29)31-22(19-30-34(9,10)27(3,4)5)18-21(2)24-26(32-24)25(20)33-35(11,12)28(6,7)8/h22,24-26H,1-2,15-19H2,3-12H3/t22-,24+,25-,26-/m0/s1.
What are the key properties of (1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one?
(1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one has a molecular weight of 520.86 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one is sourced from PubChem (CID 102325937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).