tetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate

C28H32O9S2 — CID 101473857

IUPACtetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](c2cccs2)[C@]2(C)O[C@]3(C)[C@H]([C@H]12)[C@H](c1cccs1)CC3(C(=O)OC)C(=O)OC
InChIInChI=1S/C28H32O9S2/c1-25-16(18-10-8-12-39-18)14-27(21(29)33-3,22(30)34-4)20(25)19-15(17-9-7-11-38-17)13-28(23(31)35-5,24(32)36-6)26(19,2)37-25/h7-12,15-16,19-20H,13-14H2,1-6H3/t15-,16+,19-,20-,25-,26+/m0/s1
InChIKeyQHRWFPYASRQGAT-RKZJEHFFSA-N
MW576.69 g/mol
LogP3.93
Rot. Bonds6

About tetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate

tetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate (PubChem CID 101473857) has the molecular formula C28H32O9S2 and a molecular weight of 576.69 g/mol. Its IUPAC name is tetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate
PubChem CID101473857
Molecular FormulaC28H32O9S2
Molecular Weight576.69 g/mol
Exact Mass576.15
IUPAC Nametetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](c2cccs2)[C@]2(C)O[C@]3(C)[C@H]([C@H]12)[C@H](c1cccs1)CC3(C(=O)OC)C(=O)OC
InChIInChI=1S/C28H32O9S2/c1-25-16(18-10-8-12-39-18)14-27(21(29)33-3,22(30)34-4)20(25)19-15(17-9-7-11-38-17)13-28(23(31)35-5,24(32)36-6)26(19,2)37-25/h7-12,15-16,19-20H,13-14H2,1-6H3/t15-,16+,19-,20-,25-,26+/m0/s1
InChIKeyQHRWFPYASRQGAT-RKZJEHFFSA-N
XLogP3.93
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate?
The IUPAC name of tetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate (CID 101473857) is tetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate.
What is the SMILES notation for tetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate?
The canonical SMILES for tetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate is COC(=O)C1(C(=O)OC)C[C@H](c2cccs2)[C@]2(C)O[C@]3(C)[C@H]([C@H]12)[C@H](c1cccs1)CC3(C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate?
The InChIKey is QHRWFPYASRQGAT-RKZJEHFFSA-N. The full InChI is InChI=1S/C28H32O9S2/c1-25-16(18-10-8-12-39-18)14-27(21(29)33-3,22(30)34-4)20(25)19-15(17-9-7-11-38-17)13-28(23(31)35-5,24(32)36-6)26(19,2)37-25/h7-12,15-16,19-20H,13-14H2,1-6H3/t15-,16+,19-,20-,25-,26+/m0/s1.
What are the key properties of tetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate?
tetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate has a molecular weight of 576.69 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1R,2R,5S,6R,8R,11R)-6,8-dimethyl-5,11-dithiophen-2-yl-7-oxatricyclo[6.3.0.02,6]undecane-3,3,9,9-tetracarboxylate is sourced from PubChem (CID 101473857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).