methyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate

C19H22O5 — CID 7048834

IUPACmethyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate
SMILESCCCCC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccccc2)CC1=O
InChIInChI=1S/C19H22O5/c1-3-4-10-14(20)17-15(21)11-13(12-8-6-5-7-9-12)16(18(17)22)19(23)24-2/h5-9,13,16,22H,3-4,10-11H2,1-2H3/t13-,16-/m0/s1
InChIKeyKDXPPZTZBMZVTK-BBRMVZONSA-N
MW330.38 g/mol
LogP3.10
Rot. Bonds6

About methyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate

methyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate (PubChem CID 7048834) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate
PubChem CID7048834
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Namemethyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate
SMILESCCCCC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccccc2)CC1=O
InChIInChI=1S/C19H22O5/c1-3-4-10-14(20)17-15(21)11-13(12-8-6-5-7-9-12)16(18(17)22)19(23)24-2/h5-9,13,16,22H,3-4,10-11H2,1-2H3/t13-,16-/m0/s1
InChIKeyKDXPPZTZBMZVTK-BBRMVZONSA-N
XLogP3.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate (CID 7048834) is methyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate is CCCCC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccccc2)CC1=O.
What is the InChIKey of methyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate?
The InChIKey is KDXPPZTZBMZVTK-BBRMVZONSA-N. The full InChI is InChI=1S/C19H22O5/c1-3-4-10-14(20)17-15(21)11-13(12-8-6-5-7-9-12)16(18(17)22)19(23)24-2/h5-9,13,16,22H,3-4,10-11H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of methyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate?
methyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 7048834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).