methyl (2R)-2-[(3R)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoate

C21H28O5 — CID 166571398

IUPACmethyl (2R)-2-[(3R)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoate
SMILESCOC(=O)[C@H](C)c1c([C@@]2(C)CCCC(C)(C)C2)ccc2c1[C@H](O)OC2=O
InChIInChI=1S/C21H28O5/c1-12(17(22)25-5)15-14(21(4)10-6-9-20(2,3)11-21)8-7-13-16(15)19(24)26-18(13)23/h7-8,12,19,24H,6,9-11H2,1-5H3/t12-,19-,21+/m1/s1
InChIKeyKSDKYERRBIPVIX-RHZWSATBSA-N
MW360.45 g/mol
LogP3.98
Rot. Bonds3

About methyl (2R)-2-[(3R)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoate

methyl (2R)-2-[(3R)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoate (PubChem CID 166571398) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (2R)-2-[(3R)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3R)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoate
PubChem CID166571398
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl (2R)-2-[(3R)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoate
SMILESCOC(=O)[C@H](C)c1c([C@@]2(C)CCCC(C)(C)C2)ccc2c1[C@H](O)OC2=O
InChIInChI=1S/C21H28O5/c1-12(17(22)25-5)15-14(21(4)10-6-9-20(2,3)11-21)8-7-13-16(15)19(24)26-18(13)23/h7-8,12,19,24H,6,9-11H2,1-5H3/t12-,19-,21+/m1/s1
InChIKeyKSDKYERRBIPVIX-RHZWSATBSA-N
XLogP3.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3R)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(3R)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoate (CID 166571398) is methyl (2R)-2-[(3R)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(3R)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(3R)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoate is COC(=O)[C@H](C)c1c([C@@]2(C)CCCC(C)(C)C2)ccc2c1[C@H](O)OC2=O.
What is the InChIKey of methyl (2R)-2-[(3R)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoate?
The InChIKey is KSDKYERRBIPVIX-RHZWSATBSA-N. The full InChI is InChI=1S/C21H28O5/c1-12(17(22)25-5)15-14(21(4)10-6-9-20(2,3)11-21)8-7-13-16(15)19(24)26-18(13)23/h7-8,12,19,24H,6,9-11H2,1-5H3/t12-,19-,21+/m1/s1.
What are the key properties of methyl (2R)-2-[(3R)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoate?
methyl (2R)-2-[(3R)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoate has a molecular weight of 360.45 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3R)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-2-benzofuran-4-yl]propanoate is sourced from PubChem (CID 166571398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).