methyl 2-[5-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]acetate

C19H20O4 — CID 167812475

IUPACmethyl 2-[5-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]acetate
SMILESCOC(=O)Cc1cc(-c2cccc3c2CC[C@@H]3O)ccc1OC
InChIInChI=1S/C19H20O4/c1-22-18-9-6-12(10-13(18)11-19(21)23-2)14-4-3-5-16-15(14)7-8-17(16)20/h3-6,9-10,17,20H,7-8,11H2,1-2H3/t17-/m0/s1
InChIKeySVPRHOSXUBSERF-KRWDZBQOSA-N
MW312.37 g/mol
LogP3.06
Rot. Bonds4

About methyl 2-[5-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]acetate

methyl 2-[5-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]acetate (PubChem CID 167812475) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 2-[5-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]acetate
PubChem CID167812475
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Namemethyl 2-[5-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]acetate
SMILESCOC(=O)Cc1cc(-c2cccc3c2CC[C@@H]3O)ccc1OC
InChIInChI=1S/C19H20O4/c1-22-18-9-6-12(10-13(18)11-19(21)23-2)14-4-3-5-16-15(14)7-8-17(16)20/h3-6,9-10,17,20H,7-8,11H2,1-2H3/t17-/m0/s1
InChIKeySVPRHOSXUBSERF-KRWDZBQOSA-N
XLogP3.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[5-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]acetate (CID 167812475) is methyl 2-[5-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[5-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[5-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]acetate is COC(=O)Cc1cc(-c2cccc3c2CC[C@@H]3O)ccc1OC.
What is the InChIKey of methyl 2-[5-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]acetate?
The InChIKey is SVPRHOSXUBSERF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20O4/c1-22-18-9-6-12(10-13(18)11-19(21)23-2)14-4-3-5-16-15(14)7-8-17(16)20/h3-6,9-10,17,20H,7-8,11H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl 2-[5-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]acetate?
methyl 2-[5-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]acetate has a molecular weight of 312.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]acetate is sourced from PubChem (CID 167812475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).