6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C16H18O9 — CID 131837512

IUPAC6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)/C(=C\c1ccccc1)COC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C16H18O9/c17-10-11(18)13(15(22)23)25-16(12(10)19)24-7-9(14(20)21)6-8-4-2-1-3-5-8/h1-6,10-13,16-19H,7H2,(H,20,21)(H,22,23)/b9-6-
InChIKeyOROMYRHSNXJELX-TWGQIWQCSA-N
MW354.31 g/mol
LogP-0.94
Rot. Bonds6

About 6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131837512) has the molecular formula C16H18O9 and a molecular weight of 354.31 g/mol. Its IUPAC name is 6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID131837512
Molecular FormulaC16H18O9
Molecular Weight354.31 g/mol
Exact Mass354.10
IUPAC Name6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)/C(=C\c1ccccc1)COC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C16H18O9/c17-10-11(18)13(15(22)23)25-16(12(10)19)24-7-9(14(20)21)6-8-4-2-1-3-5-8/h1-6,10-13,16-19H,7H2,(H,20,21)(H,22,23)/b9-6-
InChIKeyOROMYRHSNXJELX-TWGQIWQCSA-N
XLogP-0.94
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131837512) is 6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)/C(=C\c1ccccc1)COC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is OROMYRHSNXJELX-TWGQIWQCSA-N. The full InChI is InChI=1S/C16H18O9/c17-10-11(18)13(15(22)23)25-16(12(10)19)24-7-9(14(20)21)6-8-4-2-1-3-5-8/h1-6,10-13,16-19H,7H2,(H,20,21)(H,22,23)/b9-6-.
What are the key properties of 6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 354.31 g/mol, XLogP of -0.94, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131837512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).