trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate

C28H24O4 — CID 101049037

IUPACtrans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate
SMILESO=C(Oc1ccc2ccccc2c1)[C@@H]1CCCC[C@H]1C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C28H24O4/c29-27(31-23-15-13-19-7-1-3-9-21(19)17-23)25-11-5-6-12-26(25)28(30)32-24-16-14-20-8-2-4-10-22(20)18-24/h1-4,7-10,13-18,25-26H,5-6,11-12H2/t25-,26-/m1/s1
InChIKeyGEXPGXRPPSYFCJ-CLJLJLNGSA-N
MW424.50 g/mol
LogP6.31
Rot. Bonds4

About trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate

trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate (PubChem CID 101049037) has the molecular formula C28H24O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate
PubChem CID101049037
Molecular FormulaC28H24O4
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Nametrans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate
SMILESO=C(Oc1ccc2ccccc2c1)[C@@H]1CCCC[C@H]1C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C28H24O4/c29-27(31-23-15-13-19-7-1-3-9-21(19)17-23)25-11-5-6-12-26(25)28(30)32-24-16-14-20-8-2-4-10-22(20)18-24/h1-4,7-10,13-18,25-26H,5-6,11-12H2/t25-,26-/m1/s1
InChIKeyGEXPGXRPPSYFCJ-CLJLJLNGSA-N
XLogP6.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 796702
naphthalen-2-yl cyclopropanecarboxylate
CID 532295
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593
bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate
CID 91738558
[7-(cyclopropanecarbonyloxy)naphthalen-2-yl] cyclopropanecarboxylate
CID 21495442
naphthalen-2-yl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 43000155
(7-methoxynaphthalen-2-yl) cyclohexanecarboxylate
CID 60592496
anthracene;cyclohexane-1,2-dicarboxylic acid
CID 160819171
naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7926832
diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylate
CID 153329333
dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate
CID 139091149
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821

Frequently Asked Questions

What is the IUPAC name of trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate?
The IUPAC name of trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate (CID 101049037) is trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate?
The canonical SMILES for trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate is O=C(Oc1ccc2ccccc2c1)[C@@H]1CCCC[C@H]1C(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate?
The InChIKey is GEXPGXRPPSYFCJ-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H24O4/c29-27(31-23-15-13-19-7-1-3-9-21(19)17-23)25-11-5-6-12-26(25)28(30)32-24-16-14-20-8-2-4-10-22(20)18-24/h1-4,7-10,13-18,25-26H,5-6,11-12H2/t25-,26-/m1/s1.
What are the key properties of trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate?
trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate has a molecular weight of 424.50 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 101049037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).