(6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one

C14H18O8 — CID 10957981

IUPAC(6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one
SMILESO=C1C=C2C=C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]2O1
InChIInChI=1S/C14H18O8/c15-5-9-11(17)12(18)13(19)14(22-9)20-7-2-1-6-3-10(16)21-8(6)4-7/h1-3,7-9,11-15,17-19H,4-5H2/t7-,8-,9-,11-,12+,13-,14-/m1/s1
InChIKeyNTDAFPROCLCPBL-ALLBUJQBSA-N
MW314.29 g/mol
LogP-2.02
Rot. Bonds3

About (6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one

(6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one (PubChem CID 10957981) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is (6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one.

Molecular Properties

Compound Name(6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one
PubChem CID10957981
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name(6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one
SMILESO=C1C=C2C=C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]2O1
InChIInChI=1S/C14H18O8/c15-5-9-11(17)12(18)13(19)14(22-9)20-7-2-1-6-3-10(16)21-8(6)4-7/h1-3,7-9,11-15,17-19H,4-5H2/t7-,8-,9-,11-,12+,13-,14-/m1/s1
InChIKeyNTDAFPROCLCPBL-ALLBUJQBSA-N
XLogP-2.02
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one?
The IUPAC name of (6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one (CID 10957981) is (6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one.
What is the SMILES notation for (6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one?
The canonical SMILES for (6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one is O=C1C=C2C=C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]2O1.
What is the InChIKey of (6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one?
The InChIKey is NTDAFPROCLCPBL-ALLBUJQBSA-N. The full InChI is InChI=1S/C14H18O8/c15-5-9-11(17)12(18)13(19)14(22-9)20-7-2-1-6-3-10(16)21-8(6)4-7/h1-3,7-9,11-15,17-19H,4-5H2/t7-,8-,9-,11-,12+,13-,14-/m1/s1.
What are the key properties of (6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one?
(6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one has a molecular weight of 314.29 g/mol, XLogP of -2.02, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one is sourced from PubChem (CID 10957981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).