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

C29H60O4Si2 — CID 11168534

IUPAC(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
SMILESC=CCCC[C@H](C)[C@H](O)[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/C29H60O4Si2/c1-16-17-18-19-22(2)25(30)23(3)26(31)29(10,11)24(33-35(14,15)28(7,8)9)20-21-32-34(12,13)27(4,5)6/h16,22-25,30H,1,17-21H2,2-15H3/t22-,23+,24-,25-/m0/s1
InChIKeyQJGJTBFHXOODFV-NDBXHCKUSA-N
MW528.97 g/mol
LogP8.37
Rot. Bonds15

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

(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one (PubChem CID 11168534) has the molecular formula C29H60O4Si2 and a molecular weight of 528.97 g/mol. Its IUPAC name is (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one.

Molecular Properties

Compound Name(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
PubChem CID11168534
Molecular FormulaC29H60O4Si2
Molecular Weight528.97 g/mol
Exact Mass528.40
IUPAC Name(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
SMILESC=CCCC[C@H](C)[C@H](O)[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/C29H60O4Si2/c1-16-17-18-19-22(2)25(30)23(3)26(31)29(10,11)24(33-35(14,15)28(7,8)9)20-21-32-34(12,13)27(4,5)6/h16,22-25,30H,1,17-21H2,2-15H3/t22-,23+,24-,25-/m0/s1
InChIKeyQJGJTBFHXOODFV-NDBXHCKUSA-N
XLogP8.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.97
LogP ≤ 58.37
H-Bond Donors ≤ 51
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,2-dimethyldec-9-en-3-one
CID 11313450
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 10280560
(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one
CID 11767431
(3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one
CID 18393298
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 18393301
(3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 53864759
(3R,4S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyldec-9-enoic acid
CID 10991561
cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one
CID 25112424
(4S,6S)-4-hydroxy-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 134918877
(2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal
CID 134948843
(2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one
CID 134948846
methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate
CID 134970323

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one?
The IUPAC name of (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one (CID 11168534) is (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one.
What is the SMILES notation for (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one?
The canonical SMILES for (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one is C=CCCC[C@H](C)[C@H](O)[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]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one?
The InChIKey is QJGJTBFHXOODFV-NDBXHCKUSA-N. The full InChI is InChI=1S/C29H60O4Si2/c1-16-17-18-19-22(2)25(30)23(3)26(31)29(10,11)24(33-35(14,15)28(7,8)9)20-21-32-34(12,13)27(4,5)6/h16,22-25,30H,1,17-21H2,2-15H3/t22-,23+,24-,25-/m0/s1.
What are the key properties of (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one?
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one has a molecular weight of 528.97 g/mol, XLogP of 8.37, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one is sourced from PubChem (CID 11168534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).