(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one

C31H64O3Si2 — CID 59627887

IUPAC(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one
SMILESC=C(C)CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O3Si2/c1-23(2)19-18-20-24(3)25(4)26(5)28(32)31(12,13)27(34-36(16,17)30(9,10)11)21-22-33-35(14,15)29(6,7)8/h24-27H,1,18-22H2,2-17H3/t24-,25-,26+,27-/m0/s1
InChIKeyRTBUZNWYHUXVHK-NFGXINMFSA-N
MW541.02 g/mol
LogP10.04
Rot. Bonds15

About (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one

(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one (PubChem CID 59627887) has the molecular formula C31H64O3Si2 and a molecular weight of 541.02 g/mol. Its IUPAC name is (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one.

Molecular Properties

Compound Name(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one
PubChem CID59627887
Molecular FormulaC31H64O3Si2
Molecular Weight541.02 g/mol
Exact Mass540.44
IUPAC Name(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one
SMILESC=C(C)CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O3Si2/c1-23(2)19-18-20-24(3)25(4)26(5)28(32)31(12,13)27(34-36(16,17)30(9,10)11)21-22-33-35(14,15)29(6,7)8/h24-27H,1,18-22H2,2-17H3/t24-,25-,26+,27-/m0/s1
InChIKeyRTBUZNWYHUXVHK-NFGXINMFSA-N
XLogP10.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.02
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one?
The IUPAC name of (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one (CID 59627887) is (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one.
What is the SMILES notation for (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one?
The canonical SMILES for (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one is C=C(C)CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one?
The InChIKey is RTBUZNWYHUXVHK-NFGXINMFSA-N. The full InChI is InChI=1S/C31H64O3Si2/c1-23(2)19-18-20-24(3)25(4)26(5)28(32)31(12,13)27(34-36(16,17)30(9,10)11)21-22-33-35(14,15)29(6,7)8/h24-27H,1,18-22H2,2-17H3/t24-,25-,26+,27-/m0/s1.
What are the key properties of (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one?
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one has a molecular weight of 541.02 g/mol, XLogP of 10.04, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one is sourced from PubChem (CID 59627887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).