(1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one

C13H20O3 — CID 11770104

IUPAC(1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one
SMILESCC(C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H]2CC(=O)OC[C@H]12
InChIInChI=1S/C13H20O3/c1-7(2)8-4-11-13(3,16-11)10-5-12(14)15-6-9(8)10/h7-11H,4-6H2,1-3H3/t8-,9-,10-,11-,13+/m1/s1
InChIKeyBLKFGKXVKSSORC-CJJWORHMSA-N
MW224.30 g/mol
LogP2.00
Rot. Bonds1

About (1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one

(1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one (PubChem CID 11770104) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one.

Molecular Properties

Compound Name(1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one
PubChem CID11770104
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one
SMILESCC(C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H]2CC(=O)OC[C@H]12
InChIInChI=1S/C13H20O3/c1-7(2)8-4-11-13(3,16-11)10-5-12(14)15-6-9(8)10/h7-11H,4-6H2,1-3H3/t8-,9-,10-,11-,13+/m1/s1
InChIKeyBLKFGKXVKSSORC-CJJWORHMSA-N
XLogP2.00
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one?
The IUPAC name of (1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one (CID 11770104) is (1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one.
What is the SMILES notation for (1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one?
The canonical SMILES for (1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one is CC(C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H]2CC(=O)OC[C@H]12.
What is the InChIKey of (1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one?
The InChIKey is BLKFGKXVKSSORC-CJJWORHMSA-N. The full InChI is InChI=1S/C13H20O3/c1-7(2)8-4-11-13(3,16-11)10-5-12(14)15-6-9(8)10/h7-11H,4-6H2,1-3H3/t8-,9-,10-,11-,13+/m1/s1.
What are the key properties of (1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one?
(1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one has a molecular weight of 224.30 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,3R,3aR,7aR,7bS)-7b-methyl-3-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1aH-oxireno[2,3-f]isochromen-6-one is sourced from PubChem (CID 11770104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).