methyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate

C13H16O3 — CID 15863455

IUPACmethyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](OC)c2ccccc21
InChIInChI=1S/C13H16O3/c1-15-12-7-9(8-13(14)16-2)10-5-3-4-6-11(10)12/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m0/s1
InChIKeyLJJYRWOJIUQXNK-JOYOIKCWSA-N
MW220.27 g/mol
LogP2.42
Rot. Bonds3

About methyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate

methyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 15863455) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID15863455
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](OC)c2ccccc21
InChIInChI=1S/C13H16O3/c1-15-12-7-9(8-13(14)16-2)10-5-3-4-6-11(10)12/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m0/s1
InChIKeyLJJYRWOJIUQXNK-JOYOIKCWSA-N
XLogP2.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate (CID 15863455) is methyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate is COC(=O)C[C@@H]1C[C@@H](OC)c2ccccc21.
What is the InChIKey of methyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is LJJYRWOJIUQXNK-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H16O3/c1-15-12-7-9(8-13(14)16-2)10-5-3-4-6-11(10)12/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m0/s1.
What are the key properties of methyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate?
methyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 220.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 15863455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).