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

C35H74O4Si3 — CID 11767431

IUPAC(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one
SMILESC=CCCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)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/C35H74O4Si3/c1-21-22-23-24-27(2)30(39-42(19,20)34(10,11)12)28(3)31(36)35(13,14)29(38-41(17,18)33(7,8)9)25-26-37-40(15,16)32(4,5)6/h21,27-30H,1,22-26H2,2-20H3/t27-,28+,29-,30-/m0/s1
InChIKeySJMBCSIIHYWOLP-XJYHXZFBSA-N
MW643.23 g/mol
LogP11.40
Rot. Bonds17

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

(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one (PubChem CID 11767431) has the molecular formula C35H74O4Si3 and a molecular weight of 643.23 g/mol. Its IUPAC name is (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one.

Molecular Properties

Compound Name(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one
PubChem CID11767431
Molecular FormulaC35H74O4Si3
Molecular Weight643.23 g/mol
Exact Mass642.49
IUPAC Name(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one
SMILESC=CCCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)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/C35H74O4Si3/c1-21-22-23-24-27(2)30(39-42(19,20)34(10,11)12)28(3)31(36)35(13,14)29(38-41(17,18)33(7,8)9)25-26-37-40(15,16)32(4,5)6/h21,27-30H,1,22-26H2,2-20H3/t27-,28+,29-,30-/m0/s1
InChIKeySJMBCSIIHYWOLP-XJYHXZFBSA-N
XLogP11.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.23
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one?
The IUPAC name of (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one (CID 11767431) is (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one.
What is the SMILES notation for (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one?
The canonical SMILES for (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one is C=CCCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)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)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one?
The InChIKey is SJMBCSIIHYWOLP-XJYHXZFBSA-N. The full InChI is InChI=1S/C35H74O4Si3/c1-21-22-23-24-27(2)30(39-42(19,20)34(10,11)12)28(3)31(36)35(13,14)29(38-41(17,18)33(7,8)9)25-26-37-40(15,16)32(4,5)6/h21,27-30H,1,22-26H2,2-20H3/t27-,28+,29-,30-/m0/s1.
What are the key properties of (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one?
(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one has a molecular weight of 643.23 g/mol, XLogP of 11.40, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one is sourced from PubChem (CID 11767431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).