(2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one

C9H14O5 — CID 146682591

IUPAC(2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one
SMILESCC(O)[C@@]1(O)C[C@@H]2C(=O)O[C@H](C)[C@@H]2O1
InChIInChI=1S/C9H14O5/c1-4-7-6(8(11)13-4)3-9(12,14-7)5(2)10/h4-7,10,12H,3H2,1-2H3/t4-,5?,6+,7+,9-/m1/s1
InChIKeyOSHDOVSHADANKN-VTAYRQLJSA-N
MW202.21 g/mol
LogP-0.59
Rot. Bonds1

About (2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one

(2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one (PubChem CID 146682591) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one.

Molecular Properties

Compound Name(2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one
PubChem CID146682591
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one
SMILESCC(O)[C@@]1(O)C[C@@H]2C(=O)O[C@H](C)[C@@H]2O1
InChIInChI=1S/C9H14O5/c1-4-7-6(8(11)13-4)3-9(12,14-7)5(2)10/h4-7,10,12H,3H2,1-2H3/t4-,5?,6+,7+,9-/m1/s1
InChIKeyOSHDOVSHADANKN-VTAYRQLJSA-N
XLogP-0.59
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one?
The IUPAC name of (2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one (CID 146682591) is (2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one.
What is the SMILES notation for (2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one?
The canonical SMILES for (2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one is CC(O)[C@@]1(O)C[C@@H]2C(=O)O[C@H](C)[C@@H]2O1.
What is the InChIKey of (2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one?
The InChIKey is OSHDOVSHADANKN-VTAYRQLJSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-7-6(8(11)13-4)3-9(12,14-7)5(2)10/h4-7,10,12H,3H2,1-2H3/t4-,5?,6+,7+,9-/m1/s1.
What are the key properties of (2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one?
(2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one has a molecular weight of 202.21 g/mol, XLogP of -0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6R,6aR)-2-hydroxy-2-(1-hydroxyethyl)-6-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4-one is sourced from PubChem (CID 146682591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).