(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1E)-1,3-dihydroxybuta-1,3-dienoxy]-4-methylcyclohexene-1-carbaldehyde

C18H30O5Si — CID 177389564

IUPAC(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1E)-1,3-dihydroxybuta-1,3-dienoxy]-4-methylcyclohexene-1-carbaldehyde
SMILESC=C(O)/C=C(\O)O[C@H]1C=C(C=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H30O5Si/c1-12(20)8-17(21)22-15-9-14(11-19)10-16(13(15)2)23-24(6,7)18(3,4)5/h8-9,11,13,15-16,20-21H,1,10H2,2-7H3/b17-8+/t13-,15+,16-/m1/s1
InChIKeyROVOZKYPUSQHBA-XIFLZLEBSA-N
MW354.52 g/mol
LogP4.40
Rot. Bonds6

About (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1E)-1,3-dihydroxybuta-1,3-dienoxy]-4-methylcyclohexene-1-carbaldehyde

(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1E)-1,3-dihydroxybuta-1,3-dienoxy]-4-methylcyclohexene-1-carbaldehyde (PubChem CID 177389564) has the molecular formula C18H30O5Si and a molecular weight of 354.52 g/mol. Its IUPAC name is (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1E)-1,3-dihydroxybuta-1,3-dienoxy]-4-methylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1E)-1,3-dihydroxybuta-1,3-dienoxy]-4-methylcyclohexene-1-carbaldehyde
PubChem CID177389564
Molecular FormulaC18H30O5Si
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Name(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1E)-1,3-dihydroxybuta-1,3-dienoxy]-4-methylcyclohexene-1-carbaldehyde
SMILESC=C(O)/C=C(\O)O[C@H]1C=C(C=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H30O5Si/c1-12(20)8-17(21)22-15-9-14(11-19)10-16(13(15)2)23-24(6,7)18(3,4)5/h8-9,11,13,15-16,20-21H,1,10H2,2-7H3/b17-8+/t13-,15+,16-/m1/s1
InChIKeyROVOZKYPUSQHBA-XIFLZLEBSA-N
XLogP4.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-6-methylcyclohex-2-en-1-yl]oxybuta-1,3-diene-1,3-diolate
CID 177389563

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1E)-1,3-dihydroxybuta-1,3-dienoxy]-4-methylcyclohexene-1-carbaldehyde?
The IUPAC name of (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1E)-1,3-dihydroxybuta-1,3-dienoxy]-4-methylcyclohexene-1-carbaldehyde (CID 177389564) is (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1E)-1,3-dihydroxybuta-1,3-dienoxy]-4-methylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1E)-1,3-dihydroxybuta-1,3-dienoxy]-4-methylcyclohexene-1-carbaldehyde?
The canonical SMILES for (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1E)-1,3-dihydroxybuta-1,3-dienoxy]-4-methylcyclohexene-1-carbaldehyde is C=C(O)/C=C(\O)O[C@H]1C=C(C=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1E)-1,3-dihydroxybuta-1,3-dienoxy]-4-methylcyclohexene-1-carbaldehyde?
The InChIKey is ROVOZKYPUSQHBA-XIFLZLEBSA-N. The full InChI is InChI=1S/C18H30O5Si/c1-12(20)8-17(21)22-15-9-14(11-19)10-16(13(15)2)23-24(6,7)18(3,4)5/h8-9,11,13,15-16,20-21H,1,10H2,2-7H3/b17-8+/t13-,15+,16-/m1/s1.
What are the key properties of (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1E)-1,3-dihydroxybuta-1,3-dienoxy]-4-methylcyclohexene-1-carbaldehyde?
(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1E)-1,3-dihydroxybuta-1,3-dienoxy]-4-methylcyclohexene-1-carbaldehyde has a molecular weight of 354.52 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1E)-1,3-dihydroxybuta-1,3-dienoxy]-4-methylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 177389564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).