(3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate

C18H23O4- — CID 7056730

IUPAC(3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate
SMILESCC[C@@H]([C@H]1CCc2cc(OC)ccc2C1=O)C(C)(C)C(=O)[O-]
InChIInChI=1S/C18H24O4/c1-5-15(18(2,3)17(20)21)14-8-6-11-10-12(22-4)7-9-13(11)16(14)19/h7,9-10,14-15H,5-6,8H2,1-4H3,(H,20,21)/p-1/t14-,15+/m1/s1
InChIKeyGIDGBYWSPGIDEX-CABCVRRESA-M
MW303.38 g/mol
LogP2.24
Rot. Bonds5

About (3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate

(3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate (PubChem CID 7056730) has the molecular formula C18H23O4- and a molecular weight of 303.38 g/mol. Its IUPAC name is (3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate.

Molecular Properties

Compound Name(3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate
PubChem CID7056730
Molecular FormulaC18H23O4-
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Name(3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate
SMILESCC[C@@H]([C@H]1CCc2cc(OC)ccc2C1=O)C(C)(C)C(=O)[O-]
InChIInChI=1S/C18H24O4/c1-5-15(18(2,3)17(20)21)14-8-6-11-10-12(22-4)7-9-13(11)16(14)19/h7,9-10,14-15H,5-6,8H2,1-4H3,(H,20,21)/p-1/t14-,15+/m1/s1
InChIKeyGIDGBYWSPGIDEX-CABCVRRESA-M
XLogP2.24
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate with MolForge

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Related Compounds

3-hydroxy-2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 70957135
2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
CID 163993738
diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate
CID 86332149
2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 178159401
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 129394210
ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
CID 98108126
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate
CID 14691845
(2S)-2-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 70254705
methyl 2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)butanoate
CID 23529443
6-methoxy-2-methylsulfanyl-3,4-dihydro-2H-naphthalen-1-one
CID 12067529
6-methoxy-2-(propan-2-ylamino)-3,4-dihydro-2H-naphthalen-1-one
CID 84627517

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate?
The IUPAC name of (3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate (CID 7056730) is (3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate.
What is the SMILES notation for (3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate?
The canonical SMILES for (3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate is CC[C@@H]([C@H]1CCc2cc(OC)ccc2C1=O)C(C)(C)C(=O)[O-].
What is the InChIKey of (3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate?
The InChIKey is GIDGBYWSPGIDEX-CABCVRRESA-M. The full InChI is InChI=1S/C18H24O4/c1-5-15(18(2,3)17(20)21)14-8-6-11-10-12(22-4)7-9-13(11)16(14)19/h7,9-10,14-15H,5-6,8H2,1-4H3,(H,20,21)/p-1/t14-,15+/m1/s1.
What are the key properties of (3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate?
(3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate has a molecular weight of 303.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate is sourced from PubChem (CID 7056730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).