(2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one

C13H18O4 — CID 53387204

IUPAC(2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one
SMILESC[C@@H]1OC[C@H]2OC(=O)[C@]3(C)CCC=C[C@@H]3[C@@H]2O1
InChIInChI=1S/C13H18O4/c1-8-15-7-10-11(16-8)9-5-3-4-6-13(9,2)12(14)17-10/h3,5,8-11H,4,6-7H2,1-2H3/t8-,9-,10-,11+,13-/m1/s1
InChIKeyFMNUXVVXIRPOEW-ZZBQETCWSA-N
MW238.28 g/mol
LogP1.65
Rot. Bonds

About (2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one

(2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one (PubChem CID 53387204) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one.

Molecular Properties

Compound Name(2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one
PubChem CID53387204
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one
SMILESC[C@@H]1OC[C@H]2OC(=O)[C@]3(C)CCC=C[C@@H]3[C@@H]2O1
InChIInChI=1S/C13H18O4/c1-8-15-7-10-11(16-8)9-5-3-4-6-13(9,2)12(14)17-10/h3,5,8-11H,4,6-7H2,1-2H3/t8-,9-,10-,11+,13-/m1/s1
InChIKeyFMNUXVVXIRPOEW-ZZBQETCWSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one?
The IUPAC name of (2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one (CID 53387204) is (2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one.
What is the SMILES notation for (2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one?
The canonical SMILES for (2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one is C[C@@H]1OC[C@H]2OC(=O)[C@]3(C)CCC=C[C@@H]3[C@@H]2O1.
What is the InChIKey of (2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one?
The InChIKey is FMNUXVVXIRPOEW-ZZBQETCWSA-N. The full InChI is InChI=1S/C13H18O4/c1-8-15-7-10-11(16-8)9-5-3-4-6-13(9,2)12(14)17-10/h3,5,8-11H,4,6-7H2,1-2H3/t8-,9-,10-,11+,13-/m1/s1.
What are the key properties of (2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one?
(2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one has a molecular weight of 238.28 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one is sourced from PubChem (CID 53387204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).