(2S,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one

C22H44O4Si2 — CID 11396259

IUPAC(2S,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESC[C@H]1C/C=C\CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O1
InChIInChI=1S/C22H44O4Si2/c1-17-15-13-12-14-16-18(25-27(8,9)21(2,3)4)19(20(23)24-17)26-28(10,11)22(5,6)7/h12-13,17-19H,14-16H2,1-11H3/b13-12-/t17-,18-,19-/m0/s1
InChIKeySAYVDMHHLFZHNP-ZZXMSIJNSA-N
MW428.76 g/mol
LogP6.44
Rot. Bonds4

About (2S,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one

(2S,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one (PubChem CID 11396259) has the molecular formula C22H44O4Si2 and a molecular weight of 428.76 g/mol. Its IUPAC name is (2S,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2S,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
PubChem CID11396259
Molecular FormulaC22H44O4Si2
Molecular Weight428.76 g/mol
Exact Mass428.28
IUPAC Name(2S,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESC[C@H]1C/C=C\CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O1
InChIInChI=1S/C22H44O4Si2/c1-17-15-13-12-14-16-18(25-27(8,9)21(2,3)4)19(20(23)24-17)26-28(10,11)22(5,6)7/h12-13,17-19H,14-16H2,1-11H3/b13-12-/t17-,18-,19-/m0/s1
InChIKeySAYVDMHHLFZHNP-ZZXMSIJNSA-N
XLogP6.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.76
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11363081
(2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 134974586
methyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 10883940
(2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 11004485
[(2S)-pent-4-en-2-yl] (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 11453876
[(Z)-octadec-9-enyl] 3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropanoate
CID 87759644
methyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate
CID 10523078
ethyl (Z,2R,3S,4R)-4-methyl-2,3-bis[tri(propan-2-yl)silyloxy]hept-5-enoate
CID 10874955
(5Z,8Z,11Z,14Z)-2-[[Tris(1-methylethyl)silyl]oxy]-5,8,11,14-eicosatetraenoic Acid 1-[[[Tris(1-methyl
CID 10974466
[(2R)-pent-4-en-2-yl] (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 11048757
[(4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-en-4-yl] (2R)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 11342536
(5Z,8Z,11Z,14Z)-2-[[Tris(1-methylethyl)silyl]oxy]-5,8,11,14-eicosatetraenoic Acid 1-[[[Tris(1-methylethyl)silyl]oxy]methyl]ethyl Ester
CID 15411808

Frequently Asked Questions

What is the IUPAC name of (2S,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2S,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one (CID 11396259) is (2S,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2S,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2S,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one is C[C@H]1C/C=C\CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O1.
What is the InChIKey of (2S,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The InChIKey is SAYVDMHHLFZHNP-ZZXMSIJNSA-N. The full InChI is InChI=1S/C22H44O4Si2/c1-17-15-13-12-14-16-18(25-27(8,9)21(2,3)4)19(20(23)24-17)26-28(10,11)22(5,6)7/h12-13,17-19H,14-16H2,1-11H3/b13-12-/t17-,18-,19-/m0/s1.
What are the key properties of (2S,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
(2S,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one has a molecular weight of 428.76 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 11396259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).