(2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one

C13H20O4 — CID 135042068

IUPAC(2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
SMILESCOCC[C@@]12C=CC(=O)C[C@@H]1O[C@@H](C(C)C)O2
InChIInChI=1S/C13H20O4/c1-9(2)12-16-11-8-10(14)4-5-13(11,17-12)6-7-15-3/h4-5,9,11-12H,6-8H2,1-3H3/t11-,12+,13-/m0/s1
InChIKeyMRIHXNIPMZIKDU-XQQFMLRXSA-N
MW240.30 g/mol
LogP1.69
Rot. Bonds4

About (2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one

(2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one (PubChem CID 135042068) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
PubChem CID135042068
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
SMILESCOCC[C@@]12C=CC(=O)C[C@@H]1O[C@@H](C(C)C)O2
InChIInChI=1S/C13H20O4/c1-9(2)12-16-11-8-10(14)4-5-13(11,17-12)6-7-15-3/h4-5,9,11-12H,6-8H2,1-3H3/t11-,12+,13-/m0/s1
InChIKeyMRIHXNIPMZIKDU-XQQFMLRXSA-N
XLogP1.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] acetate
CID 44567067
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] butanoate
CID 44567068
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate
CID 44567069
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate
CID 44567073
Osterivolone B
CID 57404514
(6-Oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate
CID 14237483
methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate
CID 101122457
(6-Oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate
CID 14237481
(2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364650
(2R,3aS,7aR)-2-cyclohexyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364652
(2R,3aS,7aR)-7a-methyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364653
(2R,3aS,7aR)-2-but-3-enyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364654

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one (CID 135042068) is (2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one is COCC[C@@]12C=CC(=O)C[C@@H]1O[C@@H](C(C)C)O2.
What is the InChIKey of (2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one?
The InChIKey is MRIHXNIPMZIKDU-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H20O4/c1-9(2)12-16-11-8-10(14)4-5-13(11,17-12)6-7-15-3/h4-5,9,11-12H,6-8H2,1-3H3/t11-,12+,13-/m0/s1.
What are the key properties of (2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one?
(2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one has a molecular weight of 240.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-7a-(2-methoxyethyl)-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 135042068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).