diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate

C24H28O5 — CID 16681484

IUPACdiethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1cccc2ccccc12)[C@@H]1CCCCC1=O
InChIInChI=1S/C24H28O5/c1-3-28-23(26)22(24(27)29-4-2)21(19-13-7-8-15-20(19)25)18-14-9-11-16-10-5-6-12-17(16)18/h5-6,9-12,14,19,21-22H,3-4,7-8,13,15H2,1-2H3/t19-,21?/m1/s1
InChIKeyBYCPIGLXYIAYHU-YMBRHYMPSA-N
MW396.48 g/mol
LogP4.43
Rot. Bonds7

About diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate

diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate (PubChem CID 16681484) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate
PubChem CID16681484
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Namediethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1cccc2ccccc12)[C@@H]1CCCCC1=O
InChIInChI=1S/C24H28O5/c1-3-28-23(26)22(24(27)29-4-2)21(19-13-7-8-15-20(19)25)18-14-9-11-16-10-5-6-12-17(16)18/h5-6,9-12,14,19,21-22H,3-4,7-8,13,15H2,1-2H3/t19-,21?/m1/s1
InChIKeyBYCPIGLXYIAYHU-YMBRHYMPSA-N
XLogP4.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(R)-hydroxy(naphthalen-1-yl)methyl]cyclohexan-1-one
CID 101202152
methyl N-methyl-N-[(S)-naphthalen-1-yl-[(1R)-2-oxocyclohexyl]methyl]carbamate
CID 95989789
diethyl 2-(2-oxocyclohexyl)butanedioate
CID 6636230
ethyl (E,5R)-5-(2-fluorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate
CID 154713698
diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate
CID 102169461
ethyl 2-(2-oxocyclopentyl)-2-(phenylmethoxycarbonylamino)acetate
CID 162397266
ethyl 2-cyano-2-naphthalen-1-ylacetate
CID 11031963
ethyl 3-(2-oxocyclohexyl)butanoate
CID 58785848
[cyclohexyl(naphthalen-1-yl)methyl] acetate
CID 150589052
2-(2-naphthalen-1-ylacetyl)cyclohexan-1-one
CID 142761893
2-[(R)-hydroxy-(2-methoxyphenyl)methyl]cyclohexan-1-one
CID 132822025
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate (CID 16681484) is diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1cccc2ccccc12)[C@@H]1CCCCC1=O.
What is the InChIKey of diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate?
The InChIKey is BYCPIGLXYIAYHU-YMBRHYMPSA-N. The full InChI is InChI=1S/C24H28O5/c1-3-28-23(26)22(24(27)29-4-2)21(19-13-7-8-15-20(19)25)18-14-9-11-16-10-5-6-12-17(16)18/h5-6,9-12,14,19,21-22H,3-4,7-8,13,15H2,1-2H3/t19-,21?/m1/s1.
What are the key properties of diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate?
diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate has a molecular weight of 396.48 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate is sourced from PubChem (CID 16681484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).