2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate

C12H18O4 — CID 15519457

IUPAC2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1C=C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18O4/c1-8(13)14-7-6-9-4-5-10-11(9)16-12(2,3)15-10/h4-5,9-11H,6-7H2,1-3H3/t9-,10+,11-/m0/s1
InChIKeySPFRMGWHKUHESW-AXFHLTTASA-N
MW226.27 g/mol
LogP1.65
Rot. Bonds3

About 2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate

2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate (PubChem CID 15519457) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate
PubChem CID15519457
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1C=C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18O4/c1-8(13)14-7-6-9-4-5-10-11(9)16-12(2,3)15-10/h4-5,9-11H,6-7H2,1-3H3/t9-,10+,11-/m0/s1
InChIKeySPFRMGWHKUHESW-AXFHLTTASA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate with MolForge

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Related Compounds

Papyracillic acid methyl Acetal
CID 23730436
(4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one
CID 53381683
[(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate
CID 134858630
[(5R,7R)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135017518
[(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135040408
(3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one
CID 135057246
[(3R,5R,6aS)-3-prop-2-enoxy-3,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-yl] acetate
CID 11322052
Pocfwduypiougs-uhfffaoysa-
CID 44631542
(2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one
CID 102308004
[(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate
CID 58388650
(3aS,4S,6aR)-2,2-dimethyl-4-(oxiran-2-yl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 59608025
ethyl (2Z)-2-[(2S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-ylidene]acetate
CID 59906166

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate?
The IUPAC name of 2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate (CID 15519457) is 2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate.
What is the SMILES notation for 2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate?
The canonical SMILES for 2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate is CC(=O)OCC[C@@H]1C=C[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate?
The InChIKey is SPFRMGWHKUHESW-AXFHLTTASA-N. The full InChI is InChI=1S/C12H18O4/c1-8(13)14-7-6-9-4-5-10-11(9)16-12(2,3)15-10/h4-5,9-11H,6-7H2,1-3H3/t9-,10+,11-/m0/s1.
What are the key properties of 2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate?
2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate has a molecular weight of 226.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl acetate is sourced from PubChem (CID 15519457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).