(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

C29H52O5Si2 — CID 134980669

IUPAC(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
SMILESC=C1CCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@H]2O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C(=C)CC1=C
InChIInChI=1S/C29H52O5Si2/c1-20-14-17-25(30)32-23(19-31-35(10,11)28(4,5)6)15-16-24-27(33-24)26(22(3)18-21(20)2)34-36(12,13)29(7,8)9/h23-24,26-27H,1-3,14-19H2,4-13H3/t23-,24+,26+,27-/m0/s1
InChIKeyWPRYJIYRWXASHW-NAUAGNGCSA-N
MW536.90 g/mol
LogP7.71
Rot. Bonds5

About (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

(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 (PubChem CID 134980669) has the molecular formula C29H52O5Si2 and a molecular weight of 536.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134980669
Molecular FormulaC29H52O5Si2
Molecular Weight536.90 g/mol
Exact Mass536.34
IUPAC Name(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
SMILESC=C1CCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@H]2O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C(=C)CC1=C
InChIInChI=1S/C29H52O5Si2/c1-20-14-17-25(30)32-23(19-31-35(10,11)28(4,5)6)15-16-24-27(33-24)26(22(3)18-21(20)2)34-36(12,13)29(7,8)9/h23-24,26-27H,1-3,14-19H2,4-13H3/t23-,24+,26+,27-/m0/s1
InChIKeyWPRYJIYRWXASHW-NAUAGNGCSA-N
XLogP7.71
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.90
LogP ≤ 57.71
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)CC[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 (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?
The InChIKey is WPRYJIYRWXASHW-NAUAGNGCSA-N. The full InChI is InChI=1S/C29H52O5Si2/c1-20-14-17-25(30)32-23(19-31-35(10,11)28(4,5)6)15-16-24-27(33-24)26(22(3)18-21(20)2)34-36(12,13)29(7,8)9/h23-24,26-27H,1-3,14-19H2,4-13H3/t23-,24+,26+,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 536.90 g/mol, XLogP of 7.71, 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]-9,10,12-trimethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one is sourced from PubChem (CID 134980669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).