(5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal

C34H72O5Si3 — CID 11354231

IUPAC(5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal
SMILESC[C@@H](CCCC=O)[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/C34H72O5Si3/c1-26(22-20-21-24-35)29(39-42(18,19)33(9,10)11)27(2)30(36)34(12,13)28(38-41(16,17)32(6,7)8)23-25-37-40(14,15)31(3,4)5/h24,26-29H,20-23,25H2,1-19H3/t26-,27+,28-,29-/m0/s1
InChIKeyADDSZDSMZMZXIF-CRNKYVSFSA-N
MW645.20 g/mol
LogP10.42
Rot. Bonds17

About (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal

(5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal (PubChem CID 11354231) has the molecular formula C34H72O5Si3 and a molecular weight of 645.20 g/mol. Its IUPAC name is (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal.

Molecular Properties

Compound Name(5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal
PubChem CID11354231
Molecular FormulaC34H72O5Si3
Molecular Weight645.20 g/mol
Exact Mass644.47
IUPAC Name(5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal
SMILESC[C@@H](CCCC=O)[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/C34H72O5Si3/c1-26(22-20-21-24-35)29(39-42(18,19)33(9,10)11)27(2)30(36)34(12,13)28(38-41(16,17)32(6,7)8)23-25-37-40(14,15)31(3,4)5/h24,26-29H,20-23,25H2,1-19H3/t26-,27+,28-,29-/m0/s1
InChIKeyADDSZDSMZMZXIF-CRNKYVSFSA-N
XLogP10.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.20
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one
CID 11620544
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2S)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate
CID 102270984
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1R,2R)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate
CID 134922783
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-11-[(1S,2S)-1-methyl-2-(2-oxoethyl)cyclopropyl]-5-oxoundecanoate
CID 134922847
(2S,3S,4S,5R)-2,4-dimethyl-3-trimethylsilyloxy-5-tri(propan-2-yl)silyloxyoctanal
CID 134930905
(2R,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-trimethylsilyloxyoctanal
CID 134930906
(2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-trimethylsilyloxyoctanal
CID 134931168
(2R,3S,4S,5R)-2,4-dimethyl-3-trimethylsilyloxy-5-tri(propan-2-yl)silyloxyoctanal
CID 134931618
(3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial
CID 134970719
(2R,3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7-triethylsilyloxynonanal
CID 138981465
(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
methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate
CID 10649555

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal?
The IUPAC name of (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal (CID 11354231) is (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal.
What is the SMILES notation for (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal?
The canonical SMILES for (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal is C[C@@H](CCCC=O)[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 (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal?
The InChIKey is ADDSZDSMZMZXIF-CRNKYVSFSA-N. The full InChI is InChI=1S/C34H72O5Si3/c1-26(22-20-21-24-35)29(39-42(18,19)33(9,10)11)27(2)30(36)34(12,13)28(38-41(16,17)32(6,7)8)23-25-37-40(14,15)31(3,4)5/h24,26-29H,20-23,25H2,1-19H3/t26-,27+,28-,29-/m0/s1.
What are the key properties of (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal?
(5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal has a molecular weight of 645.20 g/mol, XLogP of 10.42, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal is sourced from PubChem (CID 11354231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).