methyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate

C16H20O4 — CID 101450917

IUPACmethyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate
SMILESCOC(=O)C/C=C1/c2ccc(OC)cc2[C@@H](OC)[C@@H]1C
InChIInChI=1S/C16H20O4/c1-10-12(7-8-15(17)19-3)13-6-5-11(18-2)9-14(13)16(10)20-4/h5-7,9-10,16H,8H2,1-4H3/b12-7+/t10-,16+/m1/s1
InChIKeyLEYPXOBPYVCVHC-JMUVQBKFSA-N
MW276.33 g/mol
LogP2.98
Rot. Bonds4

About methyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate

methyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate (PubChem CID 101450917) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate.

Molecular Properties

Compound Namemethyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate
PubChem CID101450917
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate
SMILESCOC(=O)C/C=C1/c2ccc(OC)cc2[C@@H](OC)[C@@H]1C
InChIInChI=1S/C16H20O4/c1-10-12(7-8-15(17)19-3)13-6-5-11(18-2)9-14(13)16(10)20-4/h5-7,9-10,16H,8H2,1-4H3/b12-7+/t10-,16+/m1/s1
InChIKeyLEYPXOBPYVCVHC-JMUVQBKFSA-N
XLogP2.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate?
The IUPAC name of methyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate (CID 101450917) is methyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate.
What is the SMILES notation for methyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate?
The canonical SMILES for methyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate is COC(=O)C/C=C1/c2ccc(OC)cc2[C@@H](OC)[C@@H]1C.
What is the InChIKey of methyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate?
The InChIKey is LEYPXOBPYVCVHC-JMUVQBKFSA-N. The full InChI is InChI=1S/C16H20O4/c1-10-12(7-8-15(17)19-3)13-6-5-11(18-2)9-14(13)16(10)20-4/h5-7,9-10,16H,8H2,1-4H3/b12-7+/t10-,16+/m1/s1.
What are the key properties of methyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate?
methyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate has a molecular weight of 276.33 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate is sourced from PubChem (CID 101450917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).