(6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione

C19H20O4 — CID 23387702

IUPAC(6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione
SMILESCC1(C)OC(=O)[C@H](CCCc2ccc3ccccc3c2)OC1=O
InChIInChI=1S/C19H20O4/c1-19(2)18(21)22-16(17(20)23-19)9-5-6-13-10-11-14-7-3-4-8-15(14)12-13/h3-4,7-8,10-12,16H,5-6,9H2,1-2H3/t16-/m0/s1
InChIKeyHPUKWISSHIRZRC-INIZCTEOSA-N
MW312.37 g/mol
LogP3.41
Rot. Bonds4

About (6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione

(6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione (PubChem CID 23387702) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name(6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione
PubChem CID23387702
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione
SMILESCC1(C)OC(=O)[C@H](CCCc2ccc3ccccc3c2)OC1=O
InChIInChI=1S/C19H20O4/c1-19(2)18(21)22-16(17(20)23-19)9-5-6-13-10-11-14-7-3-4-8-15(14)12-13/h3-4,7-8,10-12,16H,5-6,9H2,1-2H3/t16-/m0/s1
InChIKeyHPUKWISSHIRZRC-INIZCTEOSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-naphthylacetate
CID 256821
(S)-Naphthalen-2-yl-(S)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 11748079
4-Hydroxy-6-[2-(2,4,7-trimethyl-naphthalen-1-yl)-ethyl]-tetrahydro-pyran-2-one
CID 44378354
Solistatin
CID 23660344
Methyl 4-(2-naphthyl)butyrate
CID 4053289
Propan-2-yl 2-naphthalen-2-ylbutanoate
CID 42601241
(R)-Naphthalen-2-yl-(S)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 11098085
Oxan-2-ylmethyl 3-(4-phenylphenyl)propanoate
CID 56950178
(2R,6S)-6-(Naphthalen-2-yl)oxane-2-carboxylic acid
CID 71456589
1,4,7,10,13,16-Hexaoxacyclooctadec-2-ylmethyl 3-pyren-1-ylpropanoate
CID 134136092
4-Hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one
CID 122456293
4-Ethyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one
CID 122456295

Frequently Asked Questions

What is the IUPAC name of (6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione?
The IUPAC name of (6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione (CID 23387702) is (6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione.
What is the SMILES notation for (6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione?
The canonical SMILES for (6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione is CC1(C)OC(=O)[C@H](CCCc2ccc3ccccc3c2)OC1=O.
What is the InChIKey of (6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione?
The InChIKey is HPUKWISSHIRZRC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20O4/c1-19(2)18(21)22-16(17(20)23-19)9-5-6-13-10-11-14-7-3-4-8-15(14)12-13/h3-4,7-8,10-12,16H,5-6,9H2,1-2H3/t16-/m0/s1.
What are the key properties of (6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione?
(6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione has a molecular weight of 312.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3,3-dimethyl-6-(3-naphthalen-2-ylpropyl)-1,4-dioxane-2,5-dione is sourced from PubChem (CID 23387702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).