(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,3-dimethyltrideca-6,11-dien-4-one

C21H39ClO2Si — CID 58139586

IUPAC(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,3-dimethyltrideca-6,11-dien-4-one
SMILESC/C(Cl)=C\C[C@@H](C/C=C\CC(=O)[C@@H](C)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H39ClO2Si/c1-16(2)18(4)20(23)13-11-10-12-19(15-14-17(3)22)24-25(8,9)21(5,6)7/h10-11,14,16,18-19H,12-13,15H2,1-9H3/b11-10-,17-14+/t18-,19+/m0/s1
InChIKeyBFNSMHYALNLZBW-SYPONUESSA-N
MW387.08 g/mol
LogP7.11
Rot. Bonds10

About (3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,3-dimethyltrideca-6,11-dien-4-one

(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,3-dimethyltrideca-6,11-dien-4-one (PubChem CID 58139586) has the molecular formula C21H39ClO2Si and a molecular weight of 387.08 g/mol. Its IUPAC name is (3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,3-dimethyltrideca-6,11-dien-4-one.

Molecular Properties

Compound Name(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,3-dimethyltrideca-6,11-dien-4-one
PubChem CID58139586
Molecular FormulaC21H39ClO2Si
Molecular Weight387.08 g/mol
Exact Mass386.24
IUPAC Name(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,3-dimethyltrideca-6,11-dien-4-one
SMILESC/C(Cl)=C\C[C@@H](C/C=C\CC(=O)[C@@H](C)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H39ClO2Si/c1-16(2)18(4)20(23)13-11-10-12-19(15-14-17(3)22)24-25(8,9)21(5,6)7/h10-11,14,16,18-19H,12-13,15H2,1-9H3/b11-10-,17-14+/t18-,19+/m0/s1
InChIKeyBFNSMHYALNLZBW-SYPONUESSA-N
XLogP7.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.08
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,3-dimethyltrideca-6,11-dien-4-one?
The IUPAC name of (3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,3-dimethyltrideca-6,11-dien-4-one (CID 58139586) is (3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,3-dimethyltrideca-6,11-dien-4-one.
What is the SMILES notation for (3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,3-dimethyltrideca-6,11-dien-4-one?
The canonical SMILES for (3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,3-dimethyltrideca-6,11-dien-4-one is C/C(Cl)=C\C[C@@H](C/C=C\CC(=O)[C@@H](C)C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,3-dimethyltrideca-6,11-dien-4-one?
The InChIKey is BFNSMHYALNLZBW-SYPONUESSA-N. The full InChI is InChI=1S/C21H39ClO2Si/c1-16(2)18(4)20(23)13-11-10-12-19(15-14-17(3)22)24-25(8,9)21(5,6)7/h10-11,14,16,18-19H,12-13,15H2,1-9H3/b11-10-,17-14+/t18-,19+/m0/s1.
What are the key properties of (3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,3-dimethyltrideca-6,11-dien-4-one?
(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,3-dimethyltrideca-6,11-dien-4-one has a molecular weight of 387.08 g/mol, XLogP of 7.11, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,3-dimethyltrideca-6,11-dien-4-one is sourced from PubChem (CID 58139586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).