2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate

C26H40O4S — CID 146164735

IUPAC2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)c1ccc(C(=O)O[C@H]2C[C@H](C)CC[C@H]2C(C)C)s1
InChIInChI=1S/C26H40O4S/c1-15(2)19-9-7-17(5)13-21(19)29-25(27)23-11-12-24(31-23)26(28)30-22-14-18(6)8-10-20(22)16(3)4/h11-12,15-22H,7-10,13-14H2,1-6H3/t17-,18-,19+,20+,21+,22?/m1/s1
InChIKeyRBLHWCVAOQLTET-YTFGSMCFSA-N
MW448.67 g/mol
LogP6.98
Rot. Bonds6

About 2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate

2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate (PubChem CID 146164735) has the molecular formula C26H40O4S and a molecular weight of 448.67 g/mol. Its IUPAC name is 2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate
PubChem CID146164735
Molecular FormulaC26H40O4S
Molecular Weight448.67 g/mol
Exact Mass448.26
IUPAC Name2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)c1ccc(C(=O)O[C@H]2C[C@H](C)CC[C@H]2C(C)C)s1
InChIInChI=1S/C26H40O4S/c1-15(2)19-9-7-17(5)13-21(19)29-25(27)23-11-12-24(31-23)26(28)30-22-14-18(6)8-10-20(22)16(3)4/h11-12,15-22H,7-10,13-14H2,1-6H3/t17-,18-,19+,20+,21+,22?/m1/s1
InChIKeyRBLHWCVAOQLTET-YTFGSMCFSA-N
XLogP6.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.67
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate?
The IUPAC name of 2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate (CID 146164735) is 2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate.
What is the SMILES notation for 2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate?
The canonical SMILES for 2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate is CC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)c1ccc(C(=O)O[C@H]2C[C@H](C)CC[C@H]2C(C)C)s1.
What is the InChIKey of 2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate?
The InChIKey is RBLHWCVAOQLTET-YTFGSMCFSA-N. The full InChI is InChI=1S/C26H40O4S/c1-15(2)19-9-7-17(5)13-21(19)29-25(27)23-11-12-24(31-23)26(28)30-22-14-18(6)8-10-20(22)16(3)4/h11-12,15-22H,7-10,13-14H2,1-6H3/t17-,18-,19+,20+,21+,22?/m1/s1.
What are the key properties of 2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate?
2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate has a molecular weight of 448.67 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] thiophene-2,5-dicarboxylate is sourced from PubChem (CID 146164735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).