4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid

C32H60O8Si2 — CID 134842209

IUPAC4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid
SMILESCCCCCCC[C@H]1OC(=O)CC[C@H](OC(=O)CCC(=O)O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O8Si2/c1-12-13-14-15-16-17-25-30(40-42(10,11)32(5,6)7)26(39-41(8,9)31(2,3)4)20-18-24(19-22-29(36)38-25)37-28(35)23-21-27(33)34/h18,20,24-26,30H,12-17,19,21-23H2,1-11H3,(H,33,34)/b20-18+/t24-,25-,26+,30-/m1/s1
InChIKeyJYFAEFFQDKGFNM-WASYLEACSA-N
MW629.00 g/mol
LogP8.17
Rot. Bonds14

About 4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid

4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid (PubChem CID 134842209) has the molecular formula C32H60O8Si2 and a molecular weight of 629.00 g/mol. Its IUPAC name is 4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid
PubChem CID134842209
Molecular FormulaC32H60O8Si2
Molecular Weight629.00 g/mol
Exact Mass628.38
IUPAC Name4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid
SMILESCCCCCCC[C@H]1OC(=O)CC[C@H](OC(=O)CCC(=O)O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O8Si2/c1-12-13-14-15-16-17-25-30(40-42(10,11)32(5,6)7)26(39-41(8,9)31(2,3)4)20-18-24(19-22-29(36)38-25)37-28(35)23-21-27(33)34/h18,20,24-26,30H,12-17,19,21-23H2,1-11H3,(H,33,34)/b20-18+/t24-,25-,26+,30-/m1/s1
InChIKeyJYFAEFFQDKGFNM-WASYLEACSA-N
XLogP8.17
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.00
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Mangiferaelactone
CID 102367469
Xyolide
CID 139586611
(+)-Xyolide
CID 71812721
(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-7-hydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 134842208
4-[[(2R,3S,4S,5E)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid
CID 135023071
(3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 135023110
4-[[(2S,3R,4R,7R)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid
CID 172014085
(Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-enoic acid
CID 11578487
(Z)-7-[(2S,3S,5S)-5-[(E,1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-enoic acid
CID 11585709
4-[[(2R,3S,4S,5Z,7S)-2-heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid
CID 102430469
4-[(2-Heptyl-3,4-dihydroxy-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl)oxy]-4-oxobutanoic acid
CID 162868003

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid (CID 134842209) is 4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid is CCCCCCC[C@H]1OC(=O)CC[C@H](OC(=O)CCC(=O)O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid?
The InChIKey is JYFAEFFQDKGFNM-WASYLEACSA-N. The full InChI is InChI=1S/C32H60O8Si2/c1-12-13-14-15-16-17-25-30(40-42(10,11)32(5,6)7)26(39-41(8,9)31(2,3)4)20-18-24(19-22-29(36)38-25)37-28(35)23-21-27(33)34/h18,20,24-26,30H,12-17,19,21-23H2,1-11H3,(H,33,34)/b20-18+/t24-,25-,26+,30-/m1/s1.
What are the key properties of 4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid?
4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid has a molecular weight of 629.00 g/mol, XLogP of 8.17, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-7-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 134842209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).