bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate

C32H44O4 — CID 10390964

IUPACbis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cc2ccccc2cc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C32H44O4/c1-19(2)25-13-11-21(5)15-29(25)35-31(33)27-17-23-9-7-8-10-24(23)18-28(27)32(34)36-30-16-22(6)12-14-26(30)20(3)4/h7-10,17-22,25-26,29-30H,11-16H2,1-6H3/t21-,22-,25+,26+,29-,30-/m1/s1
InChIKeyUYVLKPIJKJIXRC-SSQKFEBTSA-N
MW492.70 g/mol
LogP8.07
Rot. Bonds6

About bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate

bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate (PubChem CID 10390964) has the molecular formula C32H44O4 and a molecular weight of 492.70 g/mol. Its IUPAC name is bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
PubChem CID10390964
Molecular FormulaC32H44O4
Molecular Weight492.70 g/mol
Exact Mass492.32
IUPAC Namebis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cc2ccccc2cc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C32H44O4/c1-19(2)25-13-11-21(5)15-29(25)35-31(33)27-17-23-9-7-8-10-24(23)18-28(27)32(34)36-30-16-22(6)12-14-26(30)20(3)4/h7-10,17-22,25-26,29-30H,11-16H2,1-6H3/t21-,22-,25+,26+,29-,30-/m1/s1
InChIKeyUYVLKPIJKJIXRC-SSQKFEBTSA-N
XLogP8.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate with MolForge

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Related Compounds

methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate
CID 58719298
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(3-methylnaphthalen-2-yl)naphthalene-2-carboxylate
CID 59066733
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-naphthalen-2-ylmethylidene]tungsten
CID 11135871
bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate
CID 101345472
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
CID 63840761
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
CID 101433355
(5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate
CID 91731893

Frequently Asked Questions

What is the IUPAC name of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate?
The IUPAC name of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate (CID 10390964) is bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate.
What is the SMILES notation for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate?
The canonical SMILES for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cc2ccccc2cc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate?
The InChIKey is UYVLKPIJKJIXRC-SSQKFEBTSA-N. The full InChI is InChI=1S/C32H44O4/c1-19(2)25-13-11-21(5)15-29(25)35-31(33)27-17-23-9-7-8-10-24(23)18-28(27)32(34)36-30-16-22(6)12-14-26(30)20(3)4/h7-10,17-22,25-26,29-30H,11-16H2,1-6H3/t21-,22-,25+,26+,29-,30-/m1/s1.
What are the key properties of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate?
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate has a molecular weight of 492.70 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate is sourced from PubChem (CID 10390964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).