(3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde

C11H14O4 — CID 121450828

IUPAC(3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde
SMILESC[C@@H]1C(=O)C[C@H]2C(=O)O[C@H](C)[C@H]2[C@H]1C=O
InChIInChI=1S/C11H14O4/c1-5-8(4-12)10-6(2)15-11(14)7(10)3-9(5)13/h4-8,10H,3H2,1-2H3/t5-,6+,7+,8-,10+/m0/s1
InChIKeyYOLIIJZTTRZSIK-IWYOCHMKSA-N
MW210.23 g/mol
LogP0.59
Rot. Bonds1

About (3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde

(3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde (PubChem CID 121450828) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name(3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde
PubChem CID121450828
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde
SMILESC[C@@H]1C(=O)C[C@H]2C(=O)O[C@H](C)[C@H]2[C@H]1C=O
InChIInChI=1S/C11H14O4/c1-5-8(4-12)10-6(2)15-11(14)7(10)3-9(5)13/h4-8,10H,3H2,1-2H3/t5-,6+,7+,8-,10+/m0/s1
InChIKeyYOLIIJZTTRZSIK-IWYOCHMKSA-N
XLogP0.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde?
The IUPAC name of (3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde (CID 121450828) is (3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde.
What is the SMILES notation for (3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde?
The canonical SMILES for (3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde is C[C@@H]1C(=O)C[C@H]2C(=O)O[C@H](C)[C@H]2[C@H]1C=O.
What is the InChIKey of (3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde?
The InChIKey is YOLIIJZTTRZSIK-IWYOCHMKSA-N. The full InChI is InChI=1S/C11H14O4/c1-5-8(4-12)10-6(2)15-11(14)7(10)3-9(5)13/h4-8,10H,3H2,1-2H3/t5-,6+,7+,8-,10+/m0/s1.
What are the key properties of (3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde?
(3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde has a molecular weight of 210.23 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,5S,7aR)-3,5-dimethyl-1,6-dioxo-3,3a,4,5,7,7a-hexahydro-2-benzofuran-4-carbaldehyde is sourced from PubChem (CID 121450828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).