(3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal

C25H52O4Si2 — CID 101494851

IUPAC(3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](C[C@@H](CC=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O4Si2/c1-15-16-21(28-30(11,12)23(2,3)4)25(8,9)22(19-20(27-10)17-18-26)29-31(13,14)24(5,6)7/h15,18,20-22H,1,16-17,19H2,2-14H3/t20-,21+,22+/m1/s1
InChIKeyCUXJYMYIHNXURV-FSSWDIPSSA-N
MW472.86 g/mol
LogP7.36
Rot. Bonds13

About (3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal

(3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal (PubChem CID 101494851) has the molecular formula C25H52O4Si2 and a molecular weight of 472.86 g/mol. Its IUPAC name is (3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal.

Molecular Properties

Compound Name(3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal
PubChem CID101494851
Molecular FormulaC25H52O4Si2
Molecular Weight472.86 g/mol
Exact Mass472.34
IUPAC Name(3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](C[C@@H](CC=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O4Si2/c1-15-16-21(28-30(11,12)23(2,3)4)25(8,9)22(19-20(27-10)17-18-26)29-31(13,14)24(5,6)7/h15,18,20-22H,1,16-17,19H2,2-14H3/t20-,21+,22+/m1/s1
InChIKeyCUXJYMYIHNXURV-FSSWDIPSSA-N
XLogP7.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.86
LogP ≤ 57.36
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol
CID 101494848
tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxybut-3-enoxy]-dimethylsilane
CID 101029883
3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 14110577
(E,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3-trimethylsilyloxyoct-6-enal
CID 156686212
(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynal
CID 11218406
(3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxazol-2-yl]-3-methoxyhexanal
CID 11102770
diethyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enylbutanedioate
CID 11782898
(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enenitrile
CID 11687136
(3S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methylundecanal
CID 101384249
[(2R,4S,6S)-2,6-bis(methoxymethoxy)non-8-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 56946984
tert-butyl-[(2S,3R)-2-iodohex-5-en-3-yl]oxy-dimethylsilane
CID 102090847
tert-butyl-[(2S,3S)-3-ethenylhex-5-en-2-yl]oxy-dimethylsilane
CID 134863816

Frequently Asked Questions

What is the IUPAC name of (3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal?
The IUPAC name of (3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal (CID 101494851) is (3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal.
What is the SMILES notation for (3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal?
The canonical SMILES for (3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal is C=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](C[C@@H](CC=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal?
The InChIKey is CUXJYMYIHNXURV-FSSWDIPSSA-N. The full InChI is InChI=1S/C25H52O4Si2/c1-15-16-21(28-30(11,12)23(2,3)4)25(8,9)22(19-20(27-10)17-18-26)29-31(13,14)24(5,6)7/h15,18,20-22H,1,16-17,19H2,2-14H3/t20-,21+,22+/m1/s1.
What are the key properties of (3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal?
(3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal has a molecular weight of 472.86 g/mol, XLogP of 7.36, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-6,6-dimethyldec-9-enal is sourced from PubChem (CID 101494851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).