[(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate

C22H40O5Si — CID 10884149

IUPAC[(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate
SMILESC/C=C\C[C@@H]1OCCC[C@H]1OC(=O)[C@@]1(C)OCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O5Si/c1-8-9-12-17-18(13-10-15-24-17)26-20(23)22(5)19(14-11-16-25-22)27-28(6,7)21(2,3)4/h8-9,17-19H,10-16H2,1-7H3/b9-8-/t17-,18+,19-,22-/m0/s1
InChIKeyJTWZOGLXOTTYOB-MFJYXUCDSA-N
MW412.64 g/mol
LogP5.00
Rot. Bonds6

About [(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate

[(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate (PubChem CID 10884149) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is [(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate.

Molecular Properties

Compound Name[(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate
PubChem CID10884149
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Name[(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate
SMILESC/C=C\C[C@@H]1OCCC[C@H]1OC(=O)[C@@]1(C)OCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O5Si/c1-8-9-12-17-18(13-10-15-24-17)26-20(23)22(5)19(14-11-16-25-22)27-28(6,7)21(2,3)4/h8-9,17-19H,10-16H2,1-7H3/b9-8-/t17-,18+,19-,22-/m0/s1
InChIKeyJTWZOGLXOTTYOB-MFJYXUCDSA-N
XLogP5.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate with MolForge

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Related Compounds

(3R,4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-3-methoxy-5-methyl-4-tri(propan-2-yl)silyloxyoxan-2-one
CID 102385689

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate?
The IUPAC name of [(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate (CID 10884149) is [(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate.
What is the SMILES notation for [(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate?
The canonical SMILES for [(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate is C/C=C\C[C@@H]1OCCC[C@H]1OC(=O)[C@@]1(C)OCCC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate?
The InChIKey is JTWZOGLXOTTYOB-MFJYXUCDSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-8-9-12-17-18(13-10-15-24-17)26-20(23)22(5)19(14-11-16-25-22)27-28(6,7)21(2,3)4/h8-9,17-19H,10-16H2,1-7H3/b9-8-/t17-,18+,19-,22-/m0/s1.
What are the key properties of [(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate?
[(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate has a molecular weight of 412.64 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(Z)-but-2-enyl]oxan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxane-2-carboxylate is sourced from PubChem (CID 10884149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).