(2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one

C13H16O3 — CID 102364656

IUPAC(2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one
SMILESC#CCCC[C@@H]1O[C@H]2CC(=O)C=C[C@@]2(C)O1
InChIInChI=1S/C13H16O3/c1-3-4-5-6-12-15-11-9-10(14)7-8-13(11,2)16-12/h1,7-8,11-12H,4-6,9H2,2H3/t11-,12+,13+/m0/s1
InChIKeyPNRFIHALHSBLPR-YNEHKIRRSA-N
MW220.27 g/mol
LogP1.82
Rot. Bonds3

About (2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one

(2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one (PubChem CID 102364656) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one
PubChem CID102364656
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one
SMILESC#CCCC[C@@H]1O[C@H]2CC(=O)C=C[C@@]2(C)O1
InChIInChI=1S/C13H16O3/c1-3-4-5-6-12-15-11-9-10(14)7-8-13(11,2)16-12/h1,7-8,11-12H,4-6,9H2,2H3/t11-,12+,13+/m0/s1
InChIKeyPNRFIHALHSBLPR-YNEHKIRRSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one with MolForge

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Related Compounds

(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378978
(2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364650
(3aS,7aR)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364651
(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
(2R,3aS,7aR)-7a-methyl-2-(2-methylsulfanylethyl)-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364655
(3aS,7aR)-2,2,7a-trimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023804
(2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023970
(2S,3aS,7aR)-7a-methyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135024397
2,7a-Dimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 13398825
(4R,5R)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one
CID 21601315

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one (CID 102364656) is (2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one is C#CCCC[C@@H]1O[C@H]2CC(=O)C=C[C@@]2(C)O1.
What is the InChIKey of (2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one?
The InChIKey is PNRFIHALHSBLPR-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-5-6-12-15-11-9-10(14)7-8-13(11,2)16-12/h1,7-8,11-12H,4-6,9H2,2H3/t11-,12+,13+/m0/s1.
What are the key properties of (2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one?
(2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one has a molecular weight of 220.27 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-7a-methyl-2-pent-4-ynyl-3a,4-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 102364656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).