3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate

C27H35NO10 — CID 66923605

IUPAC3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)Oc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C27H35NO10/c1-17(6-8-21(29)36-14-11-28-9-12-35-13-10-28)5-7-19-25(34-4)18(2)20-16-37-27(32)24(20)26(19)38-23(31)15-22(30)33-3/h5H,6-16H2,1-4H3/b17-5+
InChIKeyFTPXDATVMYQWBA-YAXRCOADSA-N
MW533.57 g/mol
LogP2.29
Rot. Bonds12

About 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate

3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate (PubChem CID 66923605) has the molecular formula C27H35NO10 and a molecular weight of 533.57 g/mol. Its IUPAC name is 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate
PubChem CID66923605
Molecular FormulaC27H35NO10
Molecular Weight533.57 g/mol
Exact Mass533.23
IUPAC Name3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)Oc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C27H35NO10/c1-17(6-8-21(29)36-14-11-28-9-12-35-13-10-28)5-7-19-25(34-4)18(2)20-16-37-27(32)24(20)26(19)38-23(31)15-22(30)33-3/h5H,6-16H2,1-4H3/b17-5+
InChIKeyFTPXDATVMYQWBA-YAXRCOADSA-N
XLogP2.29
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate?
The IUPAC name of 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate (CID 66923605) is 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate?
The canonical SMILES for 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate is COC(=O)CC(=O)Oc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate?
The InChIKey is FTPXDATVMYQWBA-YAXRCOADSA-N. The full InChI is InChI=1S/C27H35NO10/c1-17(6-8-21(29)36-14-11-28-9-12-35-13-10-28)5-7-19-25(34-4)18(2)20-16-37-27(32)24(20)26(19)38-23(31)15-22(30)33-3/h5H,6-16H2,1-4H3/b17-5+.
What are the key properties of 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate?
3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate has a molecular weight of 533.57 g/mol, XLogP of 2.29, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate is sourced from PubChem (CID 66923605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).