(1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one

C13H22O4 — CID 11481904

IUPAC(1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one
SMILESCO[C@H]1O[C@@H](OC)[C@H]2[C@@H]1C(=O)CC[C@@H]2C(C)C
InChIInChI=1S/C13H22O4/c1-7(2)8-5-6-9(14)11-10(8)12(15-3)17-13(11)16-4/h7-8,10-13H,5-6H2,1-4H3/t8-,10-,11+,12-,13+/m1/s1
InChIKeyVSVNPOSOQXXWKY-ZMHPAJMFSA-N
MW242.31 g/mol
LogP1.83
Rot. Bonds3

About (1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one

(1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one (PubChem CID 11481904) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one.

Molecular Properties

Compound Name(1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one
PubChem CID11481904
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one
SMILESCO[C@H]1O[C@@H](OC)[C@H]2[C@@H]1C(=O)CC[C@@H]2C(C)C
InChIInChI=1S/C13H22O4/c1-7(2)8-5-6-9(14)11-10(8)12(15-3)17-13(11)16-4/h7-8,10-13H,5-6H2,1-4H3/t8-,10-,11+,12-,13+/m1/s1
InChIKeyVSVNPOSOQXXWKY-ZMHPAJMFSA-N
XLogP1.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one?
The IUPAC name of (1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one (CID 11481904) is (1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one.
What is the SMILES notation for (1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one?
The canonical SMILES for (1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one is CO[C@H]1O[C@@H](OC)[C@H]2[C@@H]1C(=O)CC[C@@H]2C(C)C.
What is the InChIKey of (1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one?
The InChIKey is VSVNPOSOQXXWKY-ZMHPAJMFSA-N. The full InChI is InChI=1S/C13H22O4/c1-7(2)8-5-6-9(14)11-10(8)12(15-3)17-13(11)16-4/h7-8,10-13H,5-6H2,1-4H3/t8-,10-,11+,12-,13+/m1/s1.
What are the key properties of (1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one?
(1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one has a molecular weight of 242.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,7R,7aR)-1,3-dimethoxy-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one is sourced from PubChem (CID 11481904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).