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

C30H58O5Si2 — CID 11180435

IUPAC(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotetradec-12-ynoic acid
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](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H58O5Si2/c1-16-17-18-19-20-22(2)26(35-37(14,15)29(7,8)9)23(3)27(33)30(10,11)24(21-25(31)32)34-36(12,13)28(4,5)6/h22-24,26H,18-21H2,1-15H3,(H,31,32)/t22-,23+,24-,26-/m0/s1
InChIKeyYQHHZWDHZZNBRQ-UHCVVMIDSA-N
MW554.96 g/mol
LogP8.30
Rot. Bonds14

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

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotetradec-12-ynoic acid (PubChem CID 11180435) has the molecular formula C30H58O5Si2 and a molecular weight of 554.96 g/mol. Its IUPAC name is (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotetradec-12-ynoic acid.

Molecular Properties

Compound Name(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotetradec-12-ynoic acid
PubChem CID11180435
Molecular FormulaC30H58O5Si2
Molecular Weight554.96 g/mol
Exact Mass554.38
IUPAC Name(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotetradec-12-ynoic acid
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](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H58O5Si2/c1-16-17-18-19-20-22(2)26(35-37(14,15)29(7,8)9)23(3)27(33)30(10,11)24(21-25(31)32)34-36(12,13)28(4,5)6/h22-24,26H,18-21H2,1-15H3,(H,31,32)/t22-,23+,24-,26-/m0/s1
InChIKeyYQHHZWDHZZNBRQ-UHCVVMIDSA-N
XLogP8.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.96
LogP ≤ 58.30
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]-4,4,6,8-tetramethyl-5-oxotetradec-12-ynoic acid?
The IUPAC name of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotetradec-12-ynoic acid (CID 11180435) is (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotetradec-12-ynoic 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-oxotetradec-12-ynoic acid?
The canonical SMILES for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotetradec-12-ynoic acid 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](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-oxotetradec-12-ynoic acid?
The InChIKey is YQHHZWDHZZNBRQ-UHCVVMIDSA-N. The full InChI is InChI=1S/C30H58O5Si2/c1-16-17-18-19-20-22(2)26(35-37(14,15)29(7,8)9)23(3)27(33)30(10,11)24(21-25(31)32)34-36(12,13)28(4,5)6/h22-24,26H,18-21H2,1-15H3,(H,31,32)/t22-,23+,24-,26-/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-oxotetradec-12-ynoic acid?
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotetradec-12-ynoic acid has a molecular weight of 554.96 g/mol, XLogP of 8.30, 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]-4,4,6,8-tetramethyl-5-oxotetradec-12-ynoic acid is sourced from PubChem (CID 11180435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).