(3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one

C12H14O5 — CID 164610675

IUPAC(3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one
SMILESCc1c(O)cc2c(c1O)C(=O)O[C@@]2(C)C(C)O
InChIInChI=1S/C12H14O5/c1-5-8(14)4-7-9(10(5)15)11(16)17-12(7,3)6(2)13/h4,6,13-15H,1-3H3/t6?,12-/m0/s1
InChIKeyOITZIOOEHQNWIZ-ZZUHDNHVSA-N
MW238.24 g/mol
LogP1.17
Rot. Bonds1

About (3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one

(3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one (PubChem CID 164610675) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one
PubChem CID164610675
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one
SMILESCc1c(O)cc2c(c1O)C(=O)O[C@@]2(C)C(C)O
InChIInChI=1S/C12H14O5/c1-5-8(14)4-7-9(10(5)15)11(16)17-12(7,3)6(2)13/h4,6,13-15H,1-3H3/t6?,12-/m0/s1
InChIKeyOITZIOOEHQNWIZ-ZZUHDNHVSA-N
XLogP1.17
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one?
The IUPAC name of (3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one (CID 164610675) is (3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one.
What is the SMILES notation for (3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one?
The canonical SMILES for (3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one is Cc1c(O)cc2c(c1O)C(=O)O[C@@]2(C)C(C)O.
What is the InChIKey of (3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one?
The InChIKey is OITZIOOEHQNWIZ-ZZUHDNHVSA-N. The full InChI is InChI=1S/C12H14O5/c1-5-8(14)4-7-9(10(5)15)11(16)17-12(7,3)6(2)13/h4,6,13-15H,1-3H3/t6?,12-/m0/s1.
What are the key properties of (3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one?
(3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one has a molecular weight of 238.24 g/mol, XLogP of 1.17, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5,7-dihydroxy-3-(1-hydroxyethyl)-3,6-dimethyl-2-benzofuran-1-one is sourced from PubChem (CID 164610675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).