ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate

C14H22O6 — CID 15415584

IUPACethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](OC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H22O6/c1-5-17-11(16)7-9-6-10(18-8(2)15)13-12(9)19-14(3,4)20-13/h9-10,12-13H,5-7H2,1-4H3/t9-,10-,12+,13-/m1/s1
InChIKeyCQNRINORLKVUBL-VCDKRKBESA-N
MW286.32 g/mol
LogP1.41
Rot. Bonds4

About ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate

ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate (PubChem CID 15415584) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
PubChem CID15415584
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Nameethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](OC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H22O6/c1-5-17-11(16)7-9-6-10(18-8(2)15)13-12(9)19-14(3,4)20-13/h9-10,12-13H,5-7H2,1-4H3/t9-,10-,12+,13-/m1/s1
InChIKeyCQNRINORLKVUBL-VCDKRKBESA-N
XLogP1.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(3aR,4R,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 14258042
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate
CID 10647909
[(1S,2R,6R,9S,10S)-4,4,12,12-tetramethyl-3,5,7,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-9-yl] acetate
CID 101127716
[(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate
CID 169294456
ethyl 2-[(3aR,4S,6S,6aR)-4-[[[(3aR,4R,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyldisulfanyl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 11203658
ethyl 2-[(1S,2S)-2-fluorocyclopropyl]acetate
CID 171935476
ethyl 2-[(1R,2R,3R,5R)-3-acetyloxy-2-(3-acetyloxypropyl)-5-methylcyclohexyl]acetate
CID 102160537
[(1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] acetate
CID 10422539
[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
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ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate
CID 147020402
trans-ethyl (1R,2R)-2-acetyloxycyclopropane-1-carboxylate
CID 11423844

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate (CID 15415584) is ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate is CCOC(=O)C[C@H]1C[C@@H](OC(C)=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
The InChIKey is CQNRINORLKVUBL-VCDKRKBESA-N. The full InChI is InChI=1S/C14H22O6/c1-5-17-11(16)7-9-6-10(18-8(2)15)13-12(9)19-14(3,4)20-13/h9-10,12-13H,5-7H2,1-4H3/t9-,10-,12+,13-/m1/s1.
What are the key properties of ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate has a molecular weight of 286.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 15415584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).