6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C16H20O7 — CID 85087112

IUPAC6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCC(OC1OCC(O)C(O)C1O)C2
InChIInChI=1S/C16H20O7/c17-12-7-22-16(14(19)13(12)18)23-11-4-3-8-5-10(15(20)21)2-1-9(8)6-11/h1-2,5,11-14,16-19H,3-4,6-7H2,(H,20,21)
InChIKeyRFURMEFPFQSEBI-UHFFFAOYSA-N
MW324.33 g/mol
LogP-0.30
Rot. Bonds3

About 6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 85087112) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is 6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID85087112
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCC(OC1OCC(O)C(O)C1O)C2
InChIInChI=1S/C16H20O7/c17-12-7-22-16(14(19)13(12)18)23-11-4-3-8-5-10(15(20)21)2-1-9(8)6-11/h1-2,5,11-14,16-19H,3-4,6-7H2,(H,20,21)
InChIKeyRFURMEFPFQSEBI-UHFFFAOYSA-N
XLogP-0.30
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 85087112) is 6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCC(OC1OCC(O)C(O)C1O)C2.
What is the InChIKey of 6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is RFURMEFPFQSEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c17-12-7-22-16(14(19)13(12)18)23-11-4-3-8-5-10(15(20)21)2-1-9(8)6-11/h1-2,5,11-14,16-19H,3-4,6-7H2,(H,20,21).
What are the key properties of 6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 324.33 g/mol, XLogP of -0.30, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 85087112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).