[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate

C24H24O8S — CID 44575860

IUPAC[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(C)=O)[C@H]3CSC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C24H24O8S/c1-11(25)32-22-14-8-17-16(30-10-31-17)7-13(14)20(21-15(22)9-33-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21-,22+/m0/s1
InChIKeyXXPVQLOKXOEZBD-QWIYEXKTSA-N
MW472.52 g/mol
LogP3.70
Rot. Bonds5

About [(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate

[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate (PubChem CID 44575860) has the molecular formula C24H24O8S and a molecular weight of 472.52 g/mol. Its IUPAC name is [(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate.

Molecular Properties

Compound Name[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate
PubChem CID44575860
Molecular FormulaC24H24O8S
Molecular Weight472.52 g/mol
Exact Mass472.12
IUPAC Name[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(C)=O)[C@H]3CSC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C24H24O8S/c1-11(25)32-22-14-8-17-16(30-10-31-17)7-13(14)20(21-15(22)9-33-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21-,22+/m0/s1
InChIKeyXXPVQLOKXOEZBD-QWIYEXKTSA-N
XLogP3.70
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate with MolForge

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Related Compounds

[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate
CID 14160030
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] methyl carbonate
CID 71712296
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513
9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid
CID 71727696
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] undecanoate
CID 71727587
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 22819965
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
[(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
CID 10369284
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;hydrate
CID 56967273
[(5R,5aR,8aR)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 127051812
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] pyridine-3-carboxylate
CID 71819030
(5R,5aS,8aS,9R)-5-amino-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10024722

Frequently Asked Questions

What is the IUPAC name of [(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate?
The IUPAC name of [(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate (CID 44575860) is [(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate.
What is the SMILES notation for [(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate?
The canonical SMILES for [(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(C)=O)[C@H]3CSC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of [(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate?
The InChIKey is XXPVQLOKXOEZBD-QWIYEXKTSA-N. The full InChI is InChI=1S/C24H24O8S/c1-11(25)32-22-14-8-17-16(30-10-31-17)7-13(14)20(21-15(22)9-33-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21-,22+/m0/s1.
What are the key properties of [(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate?
[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate has a molecular weight of 472.52 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate is sourced from PubChem (CID 44575860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).