ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate

C38H66O13Si — CID 90700969

IUPACethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CC1(O)CCC[C@@H](C[C@H](CC(C)=O)O[Si](C)(C)C(C)(C)C)O1.CCOC(=O)CC(=O)C[C@H]1CCC[C@@H](C[C@@H](O)CC(C)=O)O1
InChIInChI=1S/C22H40O7Si.C16H26O6/c1-8-27-20(25)13-17(24)15-22(26)11-9-10-18(28-22)14-19(12-16(2)23)29-30(6,7)21(3,4)5;1-3-21-16(20)10-13(19)9-15-6-4-5-14(22-15)8-12(18)7-11(2)17/h18-19,26H,8-15H2,1-7H3;12,14-15,18H,3-10H2,1-2H3/t18-,19-,22?;12-,14-,15+/m00/s1
InChIKeyYOJUVCYAZYBZSU-XHZCTLBDSA-N
MW759.02 g/mol
LogP5.48
Rot. Bonds20

About ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate

ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate (PubChem CID 90700969) has the molecular formula C38H66O13Si and a molecular weight of 759.02 g/mol. Its IUPAC name is ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate
PubChem CID90700969
Molecular FormulaC38H66O13Si
Molecular Weight759.02 g/mol
Exact Mass758.43
IUPAC Nameethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CC1(O)CCC[C@@H](C[C@H](CC(C)=O)O[Si](C)(C)C(C)(C)C)O1.CCOC(=O)CC(=O)C[C@H]1CCC[C@@H](C[C@@H](O)CC(C)=O)O1
InChIInChI=1S/C22H40O7Si.C16H26O6/c1-8-27-20(25)13-17(24)15-22(26)11-9-10-18(28-22)14-19(12-16(2)23)29-30(6,7)21(3,4)5;1-3-21-16(20)10-13(19)9-15-6-4-5-14(22-15)8-12(18)7-11(2)17/h18-19,26H,8-15H2,1-7H3;12,14-15,18H,3-10H2,1-2H3/t18-,19-,22?;12-,14-,15+/m00/s1
InChIKeyYOJUVCYAZYBZSU-XHZCTLBDSA-N
XLogP5.48
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.02
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(4R,6R)-6-[[(4S,6R)-6-[[(4R,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 11308631
dimethyl (5R,9S)-5,9-dihydroxy-3,11-dioxo-7-tri(propan-2-yl)silyloxytridecanedioate
CID 15162943
methyl 2-[(4R,6R)-6-[(2S,4S,6S,8R)-9-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4,6,8-tetrahydroxynonyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 134878962
2-((2R,4S,6S)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-((tert-butyldimethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)acetic acid
CID 145864779
ethyl 2-[(4S,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate
CID 58782233
ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate
CID 59012154
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate
CID 59012163
3-[Tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoic acid
CID 68903856
[(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate
CID 68954192
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate
CID 68994200
ethyl (3R)-4-[(2R,4S,6R)-4-acetyloxy-6-[(2S)-2,4-dihydroxybutyl]oxan-2-yl]-3-trimethylsilyloxybutanoate
CID 70965410
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate
CID 89712708

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate (CID 90700969) is ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate is CCOC(=O)CC(=O)CC1(O)CCC[C@@H](C[C@H](CC(C)=O)O[Si](C)(C)C(C)(C)C)O1.CCOC(=O)CC(=O)C[C@H]1CCC[C@@H](C[C@@H](O)CC(C)=O)O1.
What is the InChIKey of ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate?
The InChIKey is YOJUVCYAZYBZSU-XHZCTLBDSA-N. The full InChI is InChI=1S/C22H40O7Si.C16H26O6/c1-8-27-20(25)13-17(24)15-22(26)11-9-10-18(28-22)14-19(12-16(2)23)29-30(6,7)21(3,4)5;1-3-21-16(20)10-13(19)9-15-6-4-5-14(22-15)8-12(18)7-11(2)17/h18-19,26H,8-15H2,1-7H3;12,14-15,18H,3-10H2,1-2H3/t18-,19-,22?;12-,14-,15+/m00/s1.
What are the key properties of ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate?
ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate has a molecular weight of 759.02 g/mol, XLogP of 5.48, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate;ethyl 4-[(2R,6S)-6-[(2R)-2-hydroxy-4-oxopentyl]oxan-2-yl]-3-oxobutanoate is sourced from PubChem (CID 90700969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).