methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate

C22H26O12S — CID 66980333

IUPACmethyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
SMILESCOC(=O)/C(=C/c1cccs1)O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H26O12S/c1-11(23)29-10-17-18(30-12(2)24)19(31-13(3)25)20(32-14(4)26)22(34-17)33-16(21(27)28-5)9-15-7-6-8-35-15/h6-9,17-20,22H,10H2,1-5H3/b16-9-/t17-,18-,19+,20-,22-/m0/s1
InChIKeyTVZYXZIBTHKHMO-KNDBUJANSA-N
MW514.51 g/mol
LogP1.36
Rot. Bonds9

About methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate

methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate (PubChem CID 66980333) has the molecular formula C22H26O12S and a molecular weight of 514.51 g/mol. Its IUPAC name is methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
PubChem CID66980333
Molecular FormulaC22H26O12S
Molecular Weight514.51 g/mol
Exact Mass514.11
IUPAC Namemethyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
SMILESCOC(=O)/C(=C/c1cccs1)O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H26O12S/c1-11(23)29-10-17-18(30-12(2)24)19(31-13(3)25)20(32-14(4)26)22(34-17)33-16(21(27)28-5)9-15-7-6-8-35-15/h6-9,17-20,22H,10H2,1-5H3/b16-9-/t17-,18-,19+,20-,22-/m0/s1
InChIKeyTVZYXZIBTHKHMO-KNDBUJANSA-N
XLogP1.36
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?
The IUPAC name of methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate (CID 66980333) is methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?
The canonical SMILES for methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate is COC(=O)/C(=C/c1cccs1)O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?
The InChIKey is TVZYXZIBTHKHMO-KNDBUJANSA-N. The full InChI is InChI=1S/C22H26O12S/c1-11(23)29-10-17-18(30-12(2)24)19(31-13(3)25)20(32-14(4)26)22(34-17)33-16(21(27)28-5)9-15-7-6-8-35-15/h6-9,17-20,22H,10H2,1-5H3/b16-9-/t17-,18-,19+,20-,22-/m0/s1.
What are the key properties of methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?
methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate has a molecular weight of 514.51 g/mol, XLogP of 1.36, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate is sourced from PubChem (CID 66980333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).