(3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one

C14H16O4 — CID 636856

IUPAC(3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
SMILESCC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C14H16O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,10,12,15H,3,5H2,1-2H3/t10-,12+,14-/m1/s1
InChIKeyZCEUBPHEBYXFLM-SCDSUCTJSA-N
MW248.28 g/mol
LogP2.36
Rot. Bonds1

About (3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one

(3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one (PubChem CID 636856) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
PubChem CID636856
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
SMILESCC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C14H16O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,10,12,15H,3,5H2,1-2H3/t10-,12+,14-/m1/s1
InChIKeyZCEUBPHEBYXFLM-SCDSUCTJSA-N
XLogP2.36
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one (CID 636856) is (3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one is CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@H]1O.
What is the InChIKey of (3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one?
The InChIKey is ZCEUBPHEBYXFLM-SCDSUCTJSA-N. The full InChI is InChI=1S/C14H16O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,10,12,15H,3,5H2,1-2H3/t10-,12+,14-/m1/s1.
What are the key properties of (3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one?
(3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one has a molecular weight of 248.28 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 636856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).