[(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate

C25H30O4 — CID 11101308

IUPAC[(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate
SMILESC[C@H]1C=C[C@@H](C(=O)O[C@H]2CCCC[C@@H]2C(C)(C)c2ccc3ccccc3c2)OO1
InChIInChI=1S/C25H30O4/c1-17-12-15-23(29-28-17)24(26)27-22-11-7-6-10-21(22)25(2,3)20-14-13-18-8-4-5-9-19(18)16-20/h4-5,8-9,12-17,21-23H,6-7,10-11H2,1-3H3/t17-,21-,22-,23-/m0/s1
InChIKeyKBWYMDCJDPERKP-ZMVGRULKSA-N
MW394.51 g/mol
LogP5.49
Rot. Bonds4

About [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate

[(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate (PubChem CID 11101308) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate
PubChem CID11101308
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name[(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate
SMILESC[C@H]1C=C[C@@H](C(=O)O[C@H]2CCCC[C@@H]2C(C)(C)c2ccc3ccccc3c2)OO1
InChIInChI=1S/C25H30O4/c1-17-12-15-23(29-28-17)24(26)27-22-11-7-6-10-21(22)25(2,3)20-14-13-18-8-4-5-9-19(18)16-20/h4-5,8-9,12-17,21-23H,6-7,10-11H2,1-3H3/t17-,21-,22-,23-/m0/s1
InChIKeyKBWYMDCJDPERKP-ZMVGRULKSA-N
XLogP5.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate
CID 101219103
[(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate
CID 15833965
[(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate
CID 10624170
CID 11343194
CID 11343194
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222
[(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate
CID 10885882
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 796702
[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate
CID 101333229
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-naphthalen-2-ylpropanoate
CID 102076287
trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 101049037
[(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate
CID 101005151

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate?
The IUPAC name of [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate (CID 11101308) is [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate.
What is the SMILES notation for [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate?
The canonical SMILES for [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate is C[C@H]1C=C[C@@H](C(=O)O[C@H]2CCCC[C@@H]2C(C)(C)c2ccc3ccccc3c2)OO1.
What is the InChIKey of [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate?
The InChIKey is KBWYMDCJDPERKP-ZMVGRULKSA-N. The full InChI is InChI=1S/C25H30O4/c1-17-12-15-23(29-28-17)24(26)27-22-11-7-6-10-21(22)25(2,3)20-14-13-18-8-4-5-9-19(18)16-20/h4-5,8-9,12-17,21-23H,6-7,10-11H2,1-3H3/t17-,21-,22-,23-/m0/s1.
What are the key properties of [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate?
[(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate has a molecular weight of 394.51 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate is sourced from PubChem (CID 11101308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).