ethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate

C14H24O9 — CID 145468281

IUPACethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate
SMILESCC.COC(=O)CCC(=O)OCC(O)C(OC)C(=O)/C(O)=C/O
InChIInChI=1S/C12H18O9.C2H6/c1-19-9(16)3-4-10(17)21-6-8(15)12(20-2)11(18)7(14)5-13;1-2/h5,8,12-15H,3-4,6H2,1-2H3;1-2H3/b7-5-;
InChIKeyDUYLRCHQNOMTCW-YJOCEBFMSA-N
MW336.34 g/mol
LogP0.41
Rot. Bonds9

About ethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate

ethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate (PubChem CID 145468281) has the molecular formula C14H24O9 and a molecular weight of 336.34 g/mol. Its IUPAC name is ethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate.

Molecular Properties

Compound Nameethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate
PubChem CID145468281
Molecular FormulaC14H24O9
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Nameethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate
SMILESCC.COC(=O)CCC(=O)OCC(O)C(OC)C(=O)/C(O)=C/O
InChIInChI=1S/C12H18O9.C2H6/c1-19-9(16)3-4-10(17)21-6-8(15)12(20-2)11(18)7(14)5-13;1-2/h5,8,12-15H,3-4,6H2,1-2H3;1-2H3/b7-5-;
InChIKeyDUYLRCHQNOMTCW-YJOCEBFMSA-N
XLogP0.41
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate?
The IUPAC name of ethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate (CID 145468281) is ethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate.
What is the SMILES notation for ethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate?
The canonical SMILES for ethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate is CC.COC(=O)CCC(=O)OCC(O)C(OC)C(=O)/C(O)=C/O.
What is the InChIKey of ethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate?
The InChIKey is DUYLRCHQNOMTCW-YJOCEBFMSA-N. The full InChI is InChI=1S/C12H18O9.C2H6/c1-19-9(16)3-4-10(17)21-6-8(15)12(20-2)11(18)7(14)5-13;1-2/h5,8,12-15H,3-4,6H2,1-2H3;1-2H3/b7-5-;.
What are the key properties of ethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate?
ethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate has a molecular weight of 336.34 g/mol, XLogP of 0.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate is sourced from PubChem (CID 145468281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).