2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate

C25H44O6Si — CID 138969564

IUPAC2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate
SMILESCOC(=O)/C=C1\C=C(C(C)(C)CO[Si](C)(C)C(C)(C)C)O[C@H](CCOC(=O)C(C)(C)C)C1
InChIInChI=1S/C25H44O6Si/c1-23(2,3)22(27)29-13-12-19-14-18(16-21(26)28-9)15-20(31-19)25(7,8)17-30-32(10,11)24(4,5)6/h15-16,19H,12-14,17H2,1-11H3/b18-16-/t19-/m1/s1
InChIKeySPFHDYNOHVDISU-WHPBDHBRSA-N
MW468.71 g/mol
LogP5.79
Rot. Bonds8

About 2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate

2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 138969564) has the molecular formula C25H44O6Si and a molecular weight of 468.71 g/mol. Its IUPAC name is 2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate
PubChem CID138969564
Molecular FormulaC25H44O6Si
Molecular Weight468.71 g/mol
Exact Mass468.29
IUPAC Name2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate
SMILESCOC(=O)/C=C1\C=C(C(C)(C)CO[Si](C)(C)C(C)(C)C)O[C@H](CCOC(=O)C(C)(C)C)C1
InChIInChI=1S/C25H44O6Si/c1-23(2,3)22(27)29-13-12-19-14-18(16-21(26)28-9)15-20(31-19)25(7,8)17-30-32(10,11)24(4,5)6/h15-16,19H,12-14,17H2,1-11H3/b18-16-/t19-/m1/s1
InChIKeySPFHDYNOHVDISU-WHPBDHBRSA-N
XLogP5.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate
CID 15934810
ethyl (2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate
CID 14483734
ethyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate
CID 10983057
Ethyl (E)-2-((3S,5R)-3,5-bis((tert-butyldimethylsilyl)oxy)-2-methylenecyclohexylidene)acetate
CID 11080703
Ethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate
CID 101231628
methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate
CID 102146556
6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 135011565
6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylpyran-2-one
CID 138969406
6-Tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one
CID 164685593
(3Z,6S,8S,9E,11E)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,10-dimethyl-1-oxacyclotrideca-3,9,11-trien-2-one
CID 166441855
tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate
CID 11002792
4-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-2-methyl-2H-furan-5-one
CID 10892707

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate (CID 138969564) is 2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate is COC(=O)/C=C1\C=C(C(C)(C)CO[Si](C)(C)C(C)(C)C)O[C@H](CCOC(=O)C(C)(C)C)C1.
What is the InChIKey of 2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is SPFHDYNOHVDISU-WHPBDHBRSA-N. The full InChI is InChI=1S/C25H44O6Si/c1-23(2,3)22(27)29-13-12-19-14-18(16-21(26)28-9)15-20(31-19)25(7,8)17-30-32(10,11)24(4,5)6/h15-16,19H,12-14,17H2,1-11H3/b18-16-/t19-/m1/s1.
What are the key properties of 2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate?
2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 468.71 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 138969564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).