(Z)-3-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-2-methylprop-2-enal

C19H33IO3Si — CID 11081085

IUPAC(Z)-3-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-2-methylprop-2-enal
SMILESC/C(C=O)=C/[C@@H]1O[C@H](C/C=C/I)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C19H33IO3Si/c1-14(13-21)11-17-15(2)18(12-16(22-17)9-8-10-20)23-24(6,7)19(3,4)5/h8,10-11,13,15-18H,9,12H2,1-7H3/b10-8+,14-11-/t15-,16-,17+,18-/m1/s1
InChIKeyGNWZJLBTOUWNMN-FBQQCRMISA-N
MW464.46 g/mol
LogP5.65
Rot. Bonds6

About (Z)-3-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-2-methylprop-2-enal

(Z)-3-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-2-methylprop-2-enal (PubChem CID 11081085) has the molecular formula C19H33IO3Si and a molecular weight of 464.46 g/mol. Its IUPAC name is (Z)-3-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-2-methylprop-2-enal.

Molecular Properties

Compound Name(Z)-3-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-2-methylprop-2-enal
PubChem CID11081085
Molecular FormulaC19H33IO3Si
Molecular Weight464.46 g/mol
Exact Mass464.12
IUPAC Name(Z)-3-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-2-methylprop-2-enal
SMILESC/C(C=O)=C/[C@@H]1O[C@H](C/C=C/I)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C19H33IO3Si/c1-14(13-21)11-17-15(2)18(12-16(22-17)9-8-10-20)23-24(6,7)19(3,4)5/h8,10-11,13,15-18H,9,12H2,1-7H3/b10-8+,14-11-/t15-,16-,17+,18-/m1/s1
InChIKeyGNWZJLBTOUWNMN-FBQQCRMISA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.46
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-2-methylprop-2-enal?
The IUPAC name of (Z)-3-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-2-methylprop-2-enal (CID 11081085) is (Z)-3-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-2-methylprop-2-enal.
What is the SMILES notation for (Z)-3-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-2-methylprop-2-enal?
The canonical SMILES for (Z)-3-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-2-methylprop-2-enal is C/C(C=O)=C/[C@@H]1O[C@H](C/C=C/I)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of (Z)-3-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-2-methylprop-2-enal?
The InChIKey is GNWZJLBTOUWNMN-FBQQCRMISA-N. The full InChI is InChI=1S/C19H33IO3Si/c1-14(13-21)11-17-15(2)18(12-16(22-17)9-8-10-20)23-24(6,7)19(3,4)5/h8,10-11,13,15-18H,9,12H2,1-7H3/b10-8+,14-11-/t15-,16-,17+,18-/m1/s1.
What are the key properties of (Z)-3-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-2-methylprop-2-enal?
(Z)-3-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-2-methylprop-2-enal has a molecular weight of 464.46 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-2-methylprop-2-enal is sourced from PubChem (CID 11081085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).