(3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-enal

C16H32O4Si — CID 71732317

IUPAC(3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-enal
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CC=O)OCOC
InChIInChI=1S/C16H32O4Si/c1-9-14(20-21(7,8)16(3,4)5)13(2)15(10-11-17)19-12-18-6/h9,11,13-15H,1,10,12H2,2-8H3/t13-,14-,15-/m0/s1
InChIKeyLMMYCOBEIFEONE-KKUMJFAQSA-N
MW316.51 g/mol
LogP3.78
Rot. Bonds10

About (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-enal

(3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-enal (PubChem CID 71732317) has the molecular formula C16H32O4Si and a molecular weight of 316.51 g/mol. Its IUPAC name is (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-enal.

Molecular Properties

Compound Name(3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-enal
PubChem CID71732317
Molecular FormulaC16H32O4Si
Molecular Weight316.51 g/mol
Exact Mass316.21
IUPAC Name(3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-enal
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CC=O)OCOC
InChIInChI=1S/C16H32O4Si/c1-9-14(20-21(7,8)16(3,4)5)13(2)15(10-11-17)19-12-18-6/h9,11,13-15H,1,10,12H2,2-8H3/t13-,14-,15-/m0/s1
InChIKeyLMMYCOBEIFEONE-KKUMJFAQSA-N
XLogP3.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 53.78
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,3S,5R)-5-(methoxymethoxy)-4,4-dimethyl-3-triethylsilyloxyoct-6-enal
CID 163238490
(E,3S,5S)-5-(methoxymethoxy)-4,4-dimethyl-3-triethylsilyloxyoct-6-enal
CID 163238504
(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal
CID 11258971
(3S,5S)-5-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-3-(methoxymethoxy)oct-7-enal
CID 11518445
(3S,5R)-5-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-3-(methoxymethoxy)oct-7-enal
CID 102385543
(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enal
CID 165089121

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-enal?
The IUPAC name of (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-enal (CID 71732317) is (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-enal.
What is the SMILES notation for (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-enal?
The canonical SMILES for (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-enal is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CC=O)OCOC.
What is the InChIKey of (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-enal?
The InChIKey is LMMYCOBEIFEONE-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H32O4Si/c1-9-14(20-21(7,8)16(3,4)5)13(2)15(10-11-17)19-12-18-6/h9,11,13-15H,1,10,12H2,2-8H3/t13-,14-,15-/m0/s1.
What are the key properties of (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-enal?
(3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-enal has a molecular weight of 316.51 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-enal is sourced from PubChem (CID 71732317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).