(3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one

C31H45NO2Si — CID 58139519

IUPAC(3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one
SMILESC/C=C\C[C@@H](C/C=C\CC(=O)[C@@H](N)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H45NO2Si/c1-8-9-18-25(19-16-17-24-28(33)29(32)30(2,3)4)34-35(31(5,6)7,26-20-12-10-13-21-26)27-22-14-11-15-23-27/h8-17,20-23,25,29H,18-19,24,32H2,1-7H3/b9-8-,17-16-/t25-,29+/m0/s1
InChIKeyPLXMFOAKQPRZDF-WBZNCWSOSA-N
MW491.79 g/mol
LogP6.18
Rot. Bonds11

About (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one

(3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one (PubChem CID 58139519) has the molecular formula C31H45NO2Si and a molecular weight of 491.79 g/mol. Its IUPAC name is (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one.

Molecular Properties

Compound Name(3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one
PubChem CID58139519
Molecular FormulaC31H45NO2Si
Molecular Weight491.79 g/mol
Exact Mass491.32
IUPAC Name(3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one
SMILESC/C=C\C[C@@H](C/C=C\CC(=O)[C@@H](N)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H45NO2Si/c1-8-9-18-25(19-16-17-24-28(33)29(32)30(2,3)4)34-35(31(5,6)7,26-20-12-10-13-21-26)27-22-14-11-15-23-27/h8-17,20-23,25,29H,18-19,24,32H2,1-7H3/b9-8-,17-16-/t25-,29+/m0/s1
InChIKeyPLXMFOAKQPRZDF-WBZNCWSOSA-N
XLogP6.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.79
LogP ≤ 56.18
H-Bond Donors ≤ 51
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,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one?
The IUPAC name of (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one (CID 58139519) is (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one.
What is the SMILES notation for (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one?
The canonical SMILES for (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one is C/C=C\C[C@@H](C/C=C\CC(=O)[C@@H](N)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one?
The InChIKey is PLXMFOAKQPRZDF-WBZNCWSOSA-N. The full InChI is InChI=1S/C31H45NO2Si/c1-8-9-18-25(19-16-17-24-28(33)29(32)30(2,3)4)34-35(31(5,6)7,26-20-12-10-13-21-26)27-22-14-11-15-23-27/h8-17,20-23,25,29H,18-19,24,32H2,1-7H3/b9-8-,17-16-/t25-,29+/m0/s1.
What are the key properties of (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one?
(3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one has a molecular weight of 491.79 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one is sourced from PubChem (CID 58139519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).