(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

C30H52O5Si2 — CID 42631984

IUPAC(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
SMILESC=C1CCC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)CC(=C)[C@@H]2O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C(=C)CC1=C
InChIInChI=1S/C30H52O5Si2/c1-20-15-16-25(31)33-24(19-32-36(11,12)29(5,6)7)18-23(4)26-28(34-26)27(22(3)17-21(20)2)35-37(13,14)30(8,9)10/h24,26-28H,1-4,15-19H2,5-14H3/t24-,26+,27-,28-/m1/s1
InChIKeyPRJKWFBILJPLPT-KCPYNUOSSA-N
MW548.91 g/mol
LogP7.88
Rot. Bonds5

About (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

(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 (PubChem CID 42631984) has the molecular formula C30H52O5Si2 and a molecular weight of 548.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42631984
Molecular FormulaC30H52O5Si2
Molecular Weight548.91 g/mol
Exact Mass548.34
IUPAC Name(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
SMILESC=C1CCC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)CC(=C)[C@@H]2O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C(=C)CC1=C
InChIInChI=1S/C30H52O5Si2/c1-20-15-16-25(31)33-24(19-32-36(11,12)29(5,6)7)18-23(4)26-28(34-26)27(22(3)17-21(20)2)35-37(13,14)30(8,9)10/h24,26-28H,1-4,15-19H2,5-14H3/t24-,26+,27-,28-/m1/s1
InChIKeyPRJKWFBILJPLPT-KCPYNUOSSA-N
XLogP7.88
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.91
LogP ≤ 57.88
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'}

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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]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CCC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)CC(=C)[C@@H]2O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C(=C)CC1=C.
What is the InChIKey of (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?
The InChIKey is PRJKWFBILJPLPT-KCPYNUOSSA-N. The full InChI is InChI=1S/C30H52O5Si2/c1-20-15-16-25(31)33-24(19-32-36(11,12)29(5,6)7)18-23(4)26-28(34-26)27(22(3)17-21(20)2)35-37(13,14)30(8,9)10/h24,26-28H,1-4,15-19H2,5-14H3/t24-,26+,27-,28-/m1/s1.
What are the key properties of (1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one?
(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 has a molecular weight of 548.91 g/mol, XLogP of 7.88, 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]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one is sourced from PubChem (CID 42631984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).