(3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal

C24H48O5Si — CID 102447026

IUPAC(3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal
SMILESCC[C@@H]1COC(C)(C)O[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC)[C@@H](C)CC=O
InChIInChI=1S/C24H48O5Si/c1-12-19-16-27-24(7,8)28-21(19)15-20(29-30(10,11)23(4,5)6)18(3)22(26-9)17(2)13-14-25/h14,17-22H,12-13,15-16H2,1-11H3/t17-,18-,19+,20+,21+,22+/m0/s1
InChIKeyIJGQUHQDLSAILL-IUVRRTPNSA-N
MW444.73 g/mol
LogP5.82
Rot. Bonds11

About (3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal

(3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal (PubChem CID 102447026) has the molecular formula C24H48O5Si and a molecular weight of 444.73 g/mol. Its IUPAC name is (3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal.

Molecular Properties

Compound Name(3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal
PubChem CID102447026
Molecular FormulaC24H48O5Si
Molecular Weight444.73 g/mol
Exact Mass444.33
IUPAC Name(3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal
SMILESCC[C@@H]1COC(C)(C)O[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC)[C@@H](C)CC=O
InChIInChI=1S/C24H48O5Si/c1-12-19-16-27-24(7,8)28-21(19)15-20(29-30(10,11)23(4,5)6)18(3)22(26-9)17(2)13-14-25/h14,17-22H,12-13,15-16H2,1-11H3/t17-,18-,19+,20+,21+,22+/m0/s1
InChIKeyIJGQUHQDLSAILL-IUVRRTPNSA-N
XLogP5.82
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal with MolForge

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Related Compounds

methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2S,3S)-3-methoxy-4-oxobutan-2-yl]-5-methyloxan-2-yl]acetate
CID 11362502
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
methyl 2-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
CID 24879906
(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal
CID 25052809
(2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentanal
CID 25053807
(3S,4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4,6-dimethylheptanal
CID 101579951
1-[(2R,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]propan-2-one
CID 102522910
(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal
CID 134863365
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal
CID 134875261
(2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal
CID 134953250
1-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 134969675
2,3-dimethyl-6-[(2S,3R)-4-methyl-3-triethylsilyloxypentan-2-yl]-4-oxooxan-2-olate
CID 134969677

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal?
The IUPAC name of (3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal (CID 102447026) is (3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal.
What is the SMILES notation for (3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal?
The canonical SMILES for (3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal is CC[C@@H]1COC(C)(C)O[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC)[C@@H](C)CC=O.
What is the InChIKey of (3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal?
The InChIKey is IJGQUHQDLSAILL-IUVRRTPNSA-N. The full InChI is InChI=1S/C24H48O5Si/c1-12-19-16-27-24(7,8)28-21(19)15-20(29-30(10,11)23(4,5)6)18(3)22(26-9)17(2)13-14-25/h14,17-22H,12-13,15-16H2,1-11H3/t17-,18-,19+,20+,21+,22+/m0/s1.
What are the key properties of (3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal?
(3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal has a molecular weight of 444.73 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]-4-methoxy-3,5-dimethylheptanal is sourced from PubChem (CID 102447026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).