(3S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-3-tri(propan-2-yl)silyloxyheptanal

C30H66O4Si3 — CID 11157426

IUPAC(3S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-3-tri(propan-2-yl)silyloxyheptanal
SMILESCC(C)[Si](O[C@H](CC=O)C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H66O4Si3/c1-23(2)37(24(3)4,25(5)6)33-27(19-20-31)21-30(14,34-36(17,18)29(11,12)13)26(7)22-32-35(15,16)28(8,9)10/h20,23-27H,19,21-22H2,1-18H3/t26-,27+,30+/m0/s1
InChIKeyULYFRWPWADWXOO-PVTPYKNESA-N
MW575.11 g/mol
LogP9.96
Rot. Bonds15

About (3S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-3-tri(propan-2-yl)silyloxyheptanal

(3S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-3-tri(propan-2-yl)silyloxyheptanal (PubChem CID 11157426) has the molecular formula C30H66O4Si3 and a molecular weight of 575.11 g/mol. Its IUPAC name is (3S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-3-tri(propan-2-yl)silyloxyheptanal.

Molecular Properties

Compound Name(3S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-3-tri(propan-2-yl)silyloxyheptanal
PubChem CID11157426
Molecular FormulaC30H66O4Si3
Molecular Weight575.11 g/mol
Exact Mass574.43
IUPAC Name(3S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-3-tri(propan-2-yl)silyloxyheptanal
SMILESCC(C)[Si](O[C@H](CC=O)C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H66O4Si3/c1-23(2)37(24(3)4,25(5)6)33-27(19-20-31)21-30(14,34-36(17,18)29(11,12)13)26(7)22-32-35(15,16)28(8,9)10/h20,23-27H,19,21-22H2,1-18H3/t26-,27+,30+/m0/s1
InChIKeyULYFRWPWADWXOO-PVTPYKNESA-N
XLogP9.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanal
CID 11354231
(3R,5R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyoctanal
CID 11988980
methyl (2S,3R,4S,5R,6S)-3-methoxy-2,4,6-trimethyl-7-oxo-5-triethylsilyloxyheptanoate
CID 134879224
(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
(3R,4R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4,6-dimethyl-3-triethylsilyloxyheptanal
CID 135027413
(2R,3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7-triethylsilyloxynonanal
CID 138981465
3,7-Bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-2,4,6,8-tetramethyldecanal
CID 58762146
(2R,3S,4R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-7-oxoheptanoic acid
CID 88045332

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-3-tri(propan-2-yl)silyloxyheptanal?
The IUPAC name of (3S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-3-tri(propan-2-yl)silyloxyheptanal (CID 11157426) is (3S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-3-tri(propan-2-yl)silyloxyheptanal.
What is the SMILES notation for (3S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-3-tri(propan-2-yl)silyloxyheptanal?
The canonical SMILES for (3S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-3-tri(propan-2-yl)silyloxyheptanal is CC(C)[Si](O[C@H](CC=O)C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-3-tri(propan-2-yl)silyloxyheptanal?
The InChIKey is ULYFRWPWADWXOO-PVTPYKNESA-N. The full InChI is InChI=1S/C30H66O4Si3/c1-23(2)37(24(3)4,25(5)6)33-27(19-20-31)21-30(14,34-36(17,18)29(11,12)13)26(7)22-32-35(15,16)28(8,9)10/h20,23-27H,19,21-22H2,1-18H3/t26-,27+,30+/m0/s1.
What are the key properties of (3S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-3-tri(propan-2-yl)silyloxyheptanal?
(3S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-3-tri(propan-2-yl)silyloxyheptanal has a molecular weight of 575.11 g/mol, XLogP of 9.96, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dimethyl-3-tri(propan-2-yl)silyloxyheptanal is sourced from PubChem (CID 11157426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).