(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid

C29H58O5Si2 — CID 10280560

IUPAC(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
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](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H58O5Si2/c1-16-17-18-19-21(2)25(34-36(14,15)28(7,8)9)22(3)26(32)29(10,11)23(20-24(30)31)33-35(12,13)27(4,5)6/h16,21-23,25H,1,17-20H2,2-15H3,(H,30,31)/t21-,22+,23-,25-/m0/s1
InChIKeyUHWJJPATWQNDHR-AANQFLQQSA-N
MW542.95 g/mol
LogP8.47
Rot. Bonds15

About (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid (PubChem CID 10280560) has the molecular formula C29H58O5Si2 and a molecular weight of 542.95 g/mol. Its IUPAC name is (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid.

Molecular Properties

Compound Name(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
PubChem CID10280560
Molecular FormulaC29H58O5Si2
Molecular Weight542.95 g/mol
Exact Mass542.38
IUPAC Name(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
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](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H58O5Si2/c1-16-17-18-19-21(2)25(34-36(14,15)28(7,8)9)22(3)26(32)29(10,11)23(20-24(30)31)33-35(12,13)27(4,5)6/h16,21-23,25H,1,17-20H2,2-15H3,(H,30,31)/t21-,22+,23-,25-/m0/s1
InChIKeyUHWJJPATWQNDHR-AANQFLQQSA-N
XLogP8.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.95
LogP ≤ 58.47
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?
The IUPAC name of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid (CID 10280560) is (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid.
What is the SMILES notation for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?
The canonical SMILES for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid 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](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?
The InChIKey is UHWJJPATWQNDHR-AANQFLQQSA-N. The full InChI is InChI=1S/C29H58O5Si2/c1-16-17-18-19-21(2)25(34-36(14,15)28(7,8)9)22(3)26(32)29(10,11)23(20-24(30)31)33-35(12,13)27(4,5)6/h16,21-23,25H,1,17-20H2,2-15H3,(H,30,31)/t21-,22+,23-,25-/m0/s1.
What are the key properties of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid has a molecular weight of 542.95 g/mol, XLogP of 8.47, 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)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid is sourced from PubChem (CID 10280560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).