S-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate

C38H35NO11S — CID 10312614

IUPACS-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](SC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)OCc3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C38H35NO11S/c1-45-30-13-22(14-31(46-2)34(30)41)32-24-15-28-29(50-19-49-28)16-25(24)35(26-18-47-36(42)33(26)32)51-37(43)27(12-20-8-10-23(40)11-9-20)39-38(44)48-17-21-6-4-3-5-7-21/h3-11,13-16,26-27,32-33,35,40-41H,12,17-19H2,1-2H3,(H,39,44)/t26-,27-,32+,33-,35+/m0/s1
InChIKeyDBXHSDQQCHUHIE-RSXGCLESSA-N
MW713.76 g/mol
LogP5.62
Rot. Bonds10

About S-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate

S-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate (PubChem CID 10312614) has the molecular formula C38H35NO11S and a molecular weight of 713.76 g/mol. Its IUPAC name is S-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate.

Molecular Properties

Compound NameS-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate
PubChem CID10312614
Molecular FormulaC38H35NO11S
Molecular Weight713.76 g/mol
Exact Mass713.19
IUPAC NameS-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](SC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)OCc3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C38H35NO11S/c1-45-30-13-22(14-31(46-2)34(30)41)32-24-15-28-29(50-19-49-28)16-25(24)35(26-18-47-36(42)33(26)32)51-37(43)27(12-20-8-10-23(40)11-9-20)39-38(44)48-17-21-6-4-3-5-7-21/h3-11,13-16,26-27,32-33,35,40-41H,12,17-19H2,1-2H3,(H,39,44)/t26-,27-,32+,33-,35+/m0/s1
InChIKeyDBXHSDQQCHUHIE-RSXGCLESSA-N
XLogP5.62
TPSA159.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.76
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze S-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate with MolForge

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Related Compounds

benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate
CID 100928112
benzyl N-[(2R)-1-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-methylidene-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 10153545
benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate
CID 67269804
benzyl-[4-[3-[[2-[[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoethyl]amino]propyl-phenylmethoxycarbonylamino]butyl]carbamic acid
CID 67269851
N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide
CID 58349530
(5R,5aR,8aS,9S)-5-[[4-(dimethylamino)phenyl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;methanol
CID 139082219
(5S,5aS,8aR,9R)-5-(dimethylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 90661892
(5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole
CID 11752503
(5S,5aS,8aR,9R)-5-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 118711332
N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide
CID 59566134
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 53320660
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide
CID 144849759

Frequently Asked Questions

What is the IUPAC name of S-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate?
The IUPAC name of S-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate (CID 10312614) is S-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate.
What is the SMILES notation for S-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate?
The canonical SMILES for S-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](SC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)OCc3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of S-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate?
The InChIKey is DBXHSDQQCHUHIE-RSXGCLESSA-N. The full InChI is InChI=1S/C38H35NO11S/c1-45-30-13-22(14-31(46-2)34(30)41)32-24-15-28-29(50-19-49-28)16-25(24)35(26-18-47-36(42)33(26)32)51-37(43)27(12-20-8-10-23(40)11-9-20)39-38(44)48-17-21-6-4-3-5-7-21/h3-11,13-16,26-27,32-33,35,40-41H,12,17-19H2,1-2H3,(H,39,44)/t26-,27-,32+,33-,35+/m0/s1.
What are the key properties of S-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate?
S-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate has a molecular weight of 713.76 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanethioate is sourced from PubChem (CID 10312614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).