(3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one

C20H22O6 — CID 51034944

IUPAC(3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one
SMILESCC1=C(CC[C@@]23COC(=O)C2=CCC[C@H]3O)C(=O)OC(c2ccoc2)C1
InChIInChI=1S/C20H22O6/c1-12-9-16(13-6-8-24-10-13)26-18(22)14(12)5-7-20-11-25-19(23)15(20)3-2-4-17(20)21/h3,6,8,10,16-17,21H,2,4-5,7,9,11H2,1H3/t16?,17-,20-/m1/s1
InChIKeyCWWUMNIILGRGJX-HMEKMZBJSA-N
MW358.39 g/mol
LogP2.99
Rot. Bonds4

About (3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one

(3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one (PubChem CID 51034944) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one
PubChem CID51034944
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one
SMILESCC1=C(CC[C@@]23COC(=O)C2=CCC[C@H]3O)C(=O)OC(c2ccoc2)C1
InChIInChI=1S/C20H22O6/c1-12-9-16(13-6-8-24-10-13)26-18(22)14(12)5-7-20-11-25-19(23)15(20)3-2-4-17(20)21/h3,6,8,10,16-17,21H,2,4-5,7,9,11H2,1H3/t16?,17-,20-/m1/s1
InChIKeyCWWUMNIILGRGJX-HMEKMZBJSA-N
XLogP2.99
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one (CID 51034944) is (3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one is CC1=C(CC[C@@]23COC(=O)C2=CCC[C@H]3O)C(=O)OC(c2ccoc2)C1.
What is the InChIKey of (3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one?
The InChIKey is CWWUMNIILGRGJX-HMEKMZBJSA-N. The full InChI is InChI=1S/C20H22O6/c1-12-9-16(13-6-8-24-10-13)26-18(22)14(12)5-7-20-11-25-19(23)15(20)3-2-4-17(20)21/h3,6,8,10,16-17,21H,2,4-5,7,9,11H2,1H3/t16?,17-,20-/m1/s1.
What are the key properties of (3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one?
(3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one has a molecular weight of 358.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 51034944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).