ethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate

C32H42O8 — CID 162105385

IUPACethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate
SMILESCCOC(=O)CC1(O)c2ccc(C)c(OC)c2CCC1O.CCOC(=O)CC1=CCCc2c1ccc(C)c2OC
InChIInChI=1S/C16H22O5.C16H20O3/c1-4-21-14(18)9-16(19)12-7-5-10(2)15(20-3)11(12)6-8-13(16)17;1-4-19-15(17)10-12-6-5-7-14-13(12)9-8-11(2)16(14)18-3/h5,7,13,17,19H,4,6,8-9H2,1-3H3;6,8-9H,4-5,7,10H2,1-3H3
InChIKeyZFLAVMWYMMSJJC-UHFFFAOYSA-N
MW554.68 g/mol
LogP4.74
Rot. Bonds8

About ethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate

ethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate (PubChem CID 162105385) has the molecular formula C32H42O8 and a molecular weight of 554.68 g/mol. Its IUPAC name is ethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate
PubChem CID162105385
Molecular FormulaC32H42O8
Molecular Weight554.68 g/mol
Exact Mass554.29
IUPAC Nameethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate
SMILESCCOC(=O)CC1(O)c2ccc(C)c(OC)c2CCC1O.CCOC(=O)CC1=CCCc2c1ccc(C)c2OC
InChIInChI=1S/C16H22O5.C16H20O3/c1-4-21-14(18)9-16(19)12-7-5-10(2)15(20-3)11(12)6-8-13(16)17;1-4-19-15(17)10-12-6-5-7-14-13(12)9-8-11(2)16(14)18-3/h5,7,13,17,19H,4,6,8-9H2,1-3H3;6,8-9H,4-5,7,10H2,1-3H3
InChIKeyZFLAVMWYMMSJJC-UHFFFAOYSA-N
XLogP4.74
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate with MolForge

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Related Compounds

4-[[8-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-6H-naphthalen-2-yl]diazenyl]benzoic acid
CID 22571511
ethyl 2-(6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate
CID 101340155
CID 70187762
CID 70187762
ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
CID 97177704
ethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate
CID 140704607
ethyl 2-(2-chloro-7-methoxy-3,4-dihydronaphthalen-1-yl)acetate
CID 66869542
ethyl 2-(14-methoxy-13-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,14-hexaenyl)acetate
CID 141009009
ethyl 2-(3-hydroxy-5-methoxy-2-methyl-3H-inden-1-yl)acetate
CID 71356870
ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate
CID 134633002
ethyl 2-(2-ethyl-6-methoxy-1-oxo-3,4-dihydronaphthalen-2-yl)acetate
CID 71062915
2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid
CID 173335438
4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid
CID 68632003

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate?
The IUPAC name of ethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate (CID 162105385) is ethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate.
What is the SMILES notation for ethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate?
The canonical SMILES for ethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate is CCOC(=O)CC1(O)c2ccc(C)c(OC)c2CCC1O.CCOC(=O)CC1=CCCc2c1ccc(C)c2OC.
What is the InChIKey of ethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate?
The InChIKey is ZFLAVMWYMMSJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5.C16H20O3/c1-4-21-14(18)9-16(19)12-7-5-10(2)15(20-3)11(12)6-8-13(16)17;1-4-19-15(17)10-12-6-5-7-14-13(12)9-8-11(2)16(14)18-3/h5,7,13,17,19H,4,6,8-9H2,1-3H3;6,8-9H,4-5,7,10H2,1-3H3.
What are the key properties of ethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate?
ethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate has a molecular weight of 554.68 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate;ethyl 2-(5-methoxy-6-methyl-3,4-dihydronaphthalen-1-yl)acetate is sourced from PubChem (CID 162105385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).