1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate

C28H42O4 — CID 7054254

IUPAC1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate
SMILESC[C@H]1CC[C@@](C)(COC(=O)c2ccccc2C(=O)OC[C@@]2(C)CC[C@H](C)C2(C)C)C1(C)C
InChIInChI=1S/C28H42O4/c1-19-13-15-27(7,25(19,3)4)17-31-23(29)21-11-9-10-12-22(21)24(30)32-18-28(8)16-14-20(2)26(28,5)6/h9-12,19-20H,13-18H2,1-8H3/t19-,20-,27-,28+/m0/s1
InChIKeyNKAAAQIOGVGJLI-LNYGVPGBSA-N
MW442.64 g/mol
LogP6.93
Rot. Bonds6

About 1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate

1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate (PubChem CID 7054254) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate
PubChem CID7054254
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate
SMILESC[C@H]1CC[C@@](C)(COC(=O)c2ccccc2C(=O)OC[C@@]2(C)CC[C@H](C)C2(C)C)C1(C)C
InChIInChI=1S/C28H42O4/c1-19-13-15-27(7,25(19,3)4)17-31-23(29)21-11-9-10-12-22(21)24(30)32-18-28(8)16-14-20(2)26(28,5)6/h9-12,19-20H,13-18H2,1-8H3/t19-,20-,27-,28+/m0/s1
InChIKeyNKAAAQIOGVGJLI-LNYGVPGBSA-N
XLogP6.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate (CID 7054254) is 1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate is C[C@H]1CC[C@@](C)(COC(=O)c2ccccc2C(=O)OC[C@@]2(C)CC[C@H](C)C2(C)C)C1(C)C.
What is the InChIKey of 1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate?
The InChIKey is NKAAAQIOGVGJLI-LNYGVPGBSA-N. The full InChI is InChI=1S/C28H42O4/c1-19-13-15-27(7,25(19,3)4)17-31-23(29)21-11-9-10-12-22(21)24(30)32-18-28(8)16-14-20(2)26(28,5)6/h9-12,19-20H,13-18H2,1-8H3/t19-,20-,27-,28+/m0/s1.
What are the key properties of 1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate?
1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate has a molecular weight of 442.64 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 7054254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).