[(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate

C25H36O13S — CID 100986361

IUPAC[(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](C(=O)CC[C@H]2S[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C25H36O13S/c1-11(26)32-10-17-20(34-13(3)28)21(35-14(4)29)19(33-12(2)27)16(39-17)9-8-15(30)18-22-23(24(31-7)36-18)38-25(5,6)37-22/h16-24H,8-10H2,1-7H3/t16-,17-,18-,19-,20-,21-,22+,23+,24+/m1/s1
InChIKeyNNKBALSTHMQGQH-YPYCETJPSA-N
MW576.62 g/mol
LogP1.07
Rot. Bonds10

About [(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate

[(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate (PubChem CID 100986361) has the molecular formula C25H36O13S and a molecular weight of 576.62 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate
PubChem CID100986361
Molecular FormulaC25H36O13S
Molecular Weight576.62 g/mol
Exact Mass576.19
IUPAC Name[(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](C(=O)CC[C@H]2S[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C25H36O13S/c1-11(26)32-10-17-20(34-13(3)28)21(35-14(4)29)19(33-12(2)27)16(39-17)9-8-15(30)18-22-23(24(31-7)36-18)38-25(5,6)37-22/h16-24H,8-10H2,1-7H3/t16-,17-,18-,19-,20-,21-,22+,23+,24+/m1/s1
InChIKeyNNKBALSTHMQGQH-YPYCETJPSA-N
XLogP1.07
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl 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

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-dodecylsulfanyl-2-(1-ethoxyethoxy)-6-oxohexyl] acetate
CID 172213577
[(2R,3R,4S,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-oxooxan-2-yl]methyl acetate
CID 10029104
[(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate
CID 10456112
[(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 25242043
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-propylsulfanylcarbonyloxan-4-yl] acetate
CID 44239642
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-ethylsulfanylcarbonyloxan-4-yl] acetate
CID 44605880
[(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 100986359
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-oxopentylsulfanylcarbonyl)oxan-4-yl] acetate
CID 101525716
methyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 102401729
methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate
CID 177494990

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate (CID 100986361) is [(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate is CO[C@H]1O[C@H](C(=O)CC[C@H]2S[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate?
The InChIKey is NNKBALSTHMQGQH-YPYCETJPSA-N. The full InChI is InChI=1S/C25H36O13S/c1-11(26)32-10-17-20(34-13(3)28)21(35-14(4)29)19(33-12(2)27)16(39-17)9-8-15(30)18-22-23(24(31-7)36-18)38-25(5,6)37-22/h16-24H,8-10H2,1-7H3/t16-,17-,18-,19-,20-,21-,22+,23+,24+/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate?
[(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate has a molecular weight of 576.62 g/mol, XLogP of 1.07, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate is sourced from PubChem (CID 100986361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).