methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate

C33H34O4 — CID 58719298

IUPACmethyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1-c1cc2ccccc2cc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C33H34O4/c1-20(2)26-14-13-21(3)15-31(26)37-33(35)30-19-25-12-8-6-10-23(25)17-28(30)27-16-22-9-5-7-11-24(22)18-29(27)32(34)36-4/h5-12,16-21,26,31H,13-15H2,1-4H3/t21-,26+,31-/m1/s1
InChIKeyUUKVYQSPYLULLR-JKRTZJKASA-N
MW494.63 g/mol
LogP8.06
Rot. Bonds5

About methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate

methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate (PubChem CID 58719298) has the molecular formula C33H34O4 and a molecular weight of 494.63 g/mol. Its IUPAC name is methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate
PubChem CID58719298
Molecular FormulaC33H34O4
Molecular Weight494.63 g/mol
Exact Mass494.25
IUPAC Namemethyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1-c1cc2ccccc2cc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C33H34O4/c1-20(2)26-14-13-21(3)15-31(26)37-33(35)30-19-25-12-8-6-10-23(25)17-28(30)27-16-22-9-5-7-11-24(22)18-29(27)32(34)36-4/h5-12,16-21,26,31H,13-15H2,1-4H3/t21-,26+,31-/m1/s1
InChIKeyUUKVYQSPYLULLR-JKRTZJKASA-N
XLogP8.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(3-methylnaphthalen-2-yl)naphthalene-2-carboxylate
CID 59066733
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
CID 101433355
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
CID 63840761
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-(trimethylsilylamino)benzoate
CID 91731893
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-naphthalen-2-ylmethylidene]tungsten
CID 11135871

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate?
The IUPAC name of methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate (CID 58719298) is methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate is COC(=O)c1cc2ccccc2cc1-c1cc2ccccc2cc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate?
The InChIKey is UUKVYQSPYLULLR-JKRTZJKASA-N. The full InChI is InChI=1S/C33H34O4/c1-20(2)26-14-13-21(3)15-31(26)37-33(35)30-19-25-12-8-6-10-23(25)17-28(30)27-16-22-9-5-7-11-24(22)18-29(27)32(34)36-4/h5-12,16-21,26,31H,13-15H2,1-4H3/t21-,26+,31-/m1/s1.
What are the key properties of methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate?
methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate has a molecular weight of 494.63 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate is sourced from PubChem (CID 58719298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).