[3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate

C20H36O10S — CID 145311587

IUPAC[3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate
SMILESCC(=O)OCC(OC(OCCS(C)(C)C)[C@H](COC(C)=O)OC(C)=O)C(C)OC(C)=O
InChIInChI=1S/C20H36O10S/c1-13(28-16(4)23)18(11-26-14(2)21)30-20(25-9-10-31(6,7)8)19(29-17(5)24)12-27-15(3)22/h13,18-20H,9-12H2,1-8H3/t13?,18?,19-,20?/m0/s1
InChIKeyYPUVZNKEMHGRMO-XJYAOJGJSA-N
MW468.57 g/mol
LogP1.42
Rot. Bonds14

About [3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate

[3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate (PubChem CID 145311587) has the molecular formula C20H36O10S and a molecular weight of 468.57 g/mol. Its IUPAC name is [3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate
PubChem CID145311587
Molecular FormulaC20H36O10S
Molecular Weight468.57 g/mol
Exact Mass468.20
IUPAC Name[3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate
SMILESCC(=O)OCC(OC(OCCS(C)(C)C)[C@H](COC(C)=O)OC(C)=O)C(C)OC(C)=O
InChIInChI=1S/C20H36O10S/c1-13(28-16(4)23)18(11-26-14(2)21)30-20(25-9-10-31(6,7)8)19(29-17(5)24)12-27-15(3)22/h13,18-20H,9-12H2,1-8H3/t13?,18?,19-,20?/m0/s1
InChIKeyYPUVZNKEMHGRMO-XJYAOJGJSA-N
XLogP1.42
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate 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

[(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate
CID 130195858
[(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate
CID 126706951
[(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate
CID 118362431
[(2R)-2-acetyloxy-3-[(2S,4S)-4-acetyloxy-2-fluoro-1-methoxypentan-3-yl]oxy-3-phosphorosooxypropyl] acetate
CID 174020737
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583
2-[(1R,2S)-2,3-diacetyloxy-1-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]propoxy]ethyl acetate
CID 89419676
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
(2,4-diacetyloxy-3,5-dimethoxypentyl) acetate
CID 539466
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
[(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate
CID 175639897

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate?
The IUPAC name of [3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate (CID 145311587) is [3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate is CC(=O)OCC(OC(OCCS(C)(C)C)[C@H](COC(C)=O)OC(C)=O)C(C)OC(C)=O.
What is the InChIKey of [3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate?
The InChIKey is YPUVZNKEMHGRMO-XJYAOJGJSA-N. The full InChI is InChI=1S/C20H36O10S/c1-13(28-16(4)23)18(11-26-14(2)21)30-20(25-9-10-31(6,7)8)19(29-17(5)24)12-27-15(3)22/h13,18-20H,9-12H2,1-8H3/t13?,18?,19-,20?/m0/s1.
What are the key properties of [3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate?
[3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate has a molecular weight of 468.57 g/mol, XLogP of 1.42, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate is sourced from PubChem (CID 145311587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).