[(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate

C37H38Cl2O9S2 — CID 164621393

IUPAC[(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CCCCC3CCSC(c5ccc(Cl)cc5Cl)S3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C37H38Cl2O9S2/c1-42-29-12-19(13-30(43-2)35(29)44-3)32-23-15-27-28(47-18-46-27)16-24(23)34(25-17-45-36(41)33(25)32)48-31(40)7-5-4-6-21-10-11-49-37(50-21)22-9-8-20(38)14-26(22)39/h8-9,12-16,21,25,32-34,37H,4-7,10-11,17-18H2,1-3H3/t21?,25-,32+,33-,34-,37?/m0/s1
InChIKeyBNQVQIKXJLECFD-MQKHJFMISA-N
MW761.74 g/mol
LogP8.76
Rot. Bonds11

About [(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate

[(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate (PubChem CID 164621393) has the molecular formula C37H38Cl2O9S2 and a molecular weight of 761.74 g/mol. Its IUPAC name is [(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate.

Molecular Properties

Compound Name[(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate
PubChem CID164621393
Molecular FormulaC37H38Cl2O9S2
Molecular Weight761.74 g/mol
Exact Mass760.13
IUPAC Name[(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CCCCC3CCSC(c5ccc(Cl)cc5Cl)S3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C37H38Cl2O9S2/c1-42-29-12-19(13-30(43-2)35(29)44-3)32-23-15-27-28(47-18-46-27)16-24(23)34(25-17-45-36(41)33(25)32)48-31(40)7-5-4-6-21-10-11-49-37(50-21)22-9-8-20(38)14-26(22)39/h8-9,12-16,21,25,32-34,37H,4-7,10-11,17-18H2,1-3H3/t21?,25-,32+,33-,34-,37?/m0/s1
InChIKeyBNQVQIKXJLECFD-MQKHJFMISA-N
XLogP8.76
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.74
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate with MolForge

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Related Compounds

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
[(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
[(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] 2-[4-(3-chlorophenyl)triazol-1-yl]acetate
CID 164612700
[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate
CID 71541308
[(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 71727697
[(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate
CID 71541614
[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 44545655
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate?
The IUPAC name of [(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate (CID 164621393) is [(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate.
What is the SMILES notation for [(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate?
The canonical SMILES for [(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate is COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CCCCC3CCSC(c5ccc(Cl)cc5Cl)S3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of [(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate?
The InChIKey is BNQVQIKXJLECFD-MQKHJFMISA-N. The full InChI is InChI=1S/C37H38Cl2O9S2/c1-42-29-12-19(13-30(43-2)35(29)44-3)32-23-15-27-28(47-18-46-27)16-24(23)34(25-17-45-36(41)33(25)32)48-31(40)7-5-4-6-21-10-11-49-37(50-21)22-9-8-20(38)14-26(22)39/h8-9,12-16,21,25,32-34,37H,4-7,10-11,17-18H2,1-3H3/t21?,25-,32+,33-,34-,37?/m0/s1.
What are the key properties of [(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate?
[(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate has a molecular weight of 761.74 g/mol, XLogP of 8.76, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 5-[2-(2,4-dichlorophenyl)-1,3-dithian-4-yl]pentanoate is sourced from PubChem (CID 164621393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).