(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

C27H48O5Si2 — CID 134887427

IUPAC(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
SMILESC=C1CC#CCCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@H]2O[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O5Si2/c1-20-15-13-12-14-16-23(28)30-21(19-29-33(8,9)26(2,3)4)17-18-22-25(31-22)24(20)32-34(10,11)27(5,6)7/h21-22,24-25H,1,14-19H2,2-11H3/t21-,22+,24+,25-/m0/s1
InChIKeyQTAVIOHGNIZGCT-AICRDVKUSA-N
MW508.85 g/mol
LogP6.60
Rot. Bonds5

About (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

(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 (PubChem CID 134887427) has the molecular formula C27H48O5Si2 and a molecular weight of 508.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134887427
Molecular FormulaC27H48O5Si2
Molecular Weight508.85 g/mol
Exact Mass508.30
IUPAC Name(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
SMILESC=C1CC#CCCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@H]2O[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O5Si2/c1-20-15-13-12-14-16-23(28)30-21(19-29-33(8,9)26(2,3)4)17-18-22-25(31-22)24(20)32-34(10,11)27(5,6)7/h21-22,24-25H,1,14-19H2,2-11H3/t21-,22+,24+,25-/m0/s1
InChIKeyQTAVIOHGNIZGCT-AICRDVKUSA-N
XLogP6.60
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.85
LogP ≤ 56.60
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]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one
CID 102325937
(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]-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)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
CID 42631876
(1S,4R,13R,14R)-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 42631983
(1S,4R,13R,14R)-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 42631984
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
CID 102325931
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
CID 102325935

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC#CCCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@H]2O[C@@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is QTAVIOHGNIZGCT-AICRDVKUSA-N. The full InChI is InChI=1S/C27H48O5Si2/c1-20-15-13-12-14-16-23(28)30-21(19-29-33(8,9)26(2,3)4)17-18-22-25(31-22)24(20)32-34(10,11)27(5,6)7/h21-22,24-25H,1,14-19H2,2-11H3/t21-,22+,24+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 508.85 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134887427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).