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

C30H60O4Si2 — CID 101113261

IUPAC(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltetradec-12-yn-5-one
SMILESCC#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)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H60O4Si2/c1-16-17-18-19-20-23(2)26(34-36(14,15)29(7,8)9)24(3)27(32)30(10,11)25(21-22-31)33-35(12,13)28(4,5)6/h23-26,31H,18-22H2,1-15H3/t23-,24+,25-,26-/m0/s1
InChIKeySRZCWFDKTTUJEV-QYOOZWMWSA-N
MW540.98 g/mol
LogP8.21
Rot. Bonds14

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

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltetradec-12-yn-5-one (PubChem CID 101113261) has the molecular formula C30H60O4Si2 and a molecular weight of 540.98 g/mol. Its IUPAC name is (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltetradec-12-yn-5-one.

Molecular Properties

Compound Name(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltetradec-12-yn-5-one
PubChem CID101113261
Molecular FormulaC30H60O4Si2
Molecular Weight540.98 g/mol
Exact Mass540.40
IUPAC Name(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltetradec-12-yn-5-one
SMILESCC#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)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H60O4Si2/c1-16-17-18-19-20-23(2)26(34-36(14,15)29(7,8)9)24(3)27(32)30(10,11)25(21-22-31)33-35(12,13)28(4,5)6/h23-26,31H,18-22H2,1-15H3/t23-,24+,25-,26-/m0/s1
InChIKeySRZCWFDKTTUJEV-QYOOZWMWSA-N
XLogP8.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.98
LogP ≤ 58.21
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': 'triple_bond', '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]-1-hydroxy-4,4,6,8-tetramethyltetradec-12-yn-5-one?
The IUPAC name of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltetradec-12-yn-5-one (CID 101113261) is (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltetradec-12-yn-5-one.
What is the SMILES notation for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltetradec-12-yn-5-one?
The canonical SMILES for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltetradec-12-yn-5-one is CC#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)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]-1-hydroxy-4,4,6,8-tetramethyltetradec-12-yn-5-one?
The InChIKey is SRZCWFDKTTUJEV-QYOOZWMWSA-N. The full InChI is InChI=1S/C30H60O4Si2/c1-16-17-18-19-20-23(2)26(34-36(14,15)29(7,8)9)24(3)27(32)30(10,11)25(21-22-31)33-35(12,13)28(4,5)6/h23-26,31H,18-22H2,1-15H3/t23-,24+,25-,26-/m0/s1.
What are the key properties of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltetradec-12-yn-5-one?
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltetradec-12-yn-5-one has a molecular weight of 540.98 g/mol, XLogP of 8.21, 14 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]-1-hydroxy-4,4,6,8-tetramethyltetradec-12-yn-5-one is sourced from PubChem (CID 101113261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).