methyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate

C21H28O4 — CID 102442352

IUPACmethyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1C(COCc2ccc(OC)cc2)C=CC2C(C)CCC21
InChIInChI=1S/C21H28O4/c1-14-4-10-19-18(14)11-7-16(20(19)21(22)24-3)13-25-12-15-5-8-17(23-2)9-6-15/h5-9,11,14,16,18-20H,4,10,12-13H2,1-3H3
InChIKeyDKCXQUKJXWIPOG-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.85
Rot. Bonds6

About methyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate

methyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate (PubChem CID 102442352) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
PubChem CID102442352
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namemethyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1C(COCc2ccc(OC)cc2)C=CC2C(C)CCC21
InChIInChI=1S/C21H28O4/c1-14-4-10-19-18(14)11-7-16(20(19)21(22)24-3)13-25-12-15-5-8-17(23-2)9-6-15/h5-9,11,14,16,18-20H,4,10,12-13H2,1-3H3
InChIKeyDKCXQUKJXWIPOG-UHFFFAOYSA-N
XLogP3.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate (CID 102442352) is methyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate is COC(=O)C1C(COCc2ccc(OC)cc2)C=CC2C(C)CCC21.
What is the InChIKey of methyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The InChIKey is DKCXQUKJXWIPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-14-4-10-19-18(14)11-7-16(20(19)21(22)24-3)13-25-12-15-5-8-17(23-2)9-6-15/h5-9,11,14,16,18-20H,4,10,12-13H2,1-3H3.
What are the key properties of methyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
methyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 102442352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).