(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

C28H48O5Si2 — CID 42631983

IUPAC(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
SMILESC=C1CC#CCCC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)CC(=C)[C@@H]2O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
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-/m1/s1
InChIKeyNWMYBXBLQUBVEH-BIGMCNFVSA-N
MW520.86 g/mol
LogP6.77
Rot. Bonds5

About (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

(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 (PubChem CID 42631983) has the molecular formula C28H48O5Si2 and a molecular weight of 520.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42631983
Molecular FormulaC28H48O5Si2
Molecular Weight520.86 g/mol
Exact Mass520.30
IUPAC Name(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
SMILESC=C1CC#CCCC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)CC(=C)[C@@H]2O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
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-/m1/s1
InChIKeyNWMYBXBLQUBVEH-BIGMCNFVSA-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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC#CCCC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)CC(=C)[C@@H]2O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is NWMYBXBLQUBVEH-BIGMCNFVSA-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-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 42631983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).