methyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate

C15H24O6 — CID 539825

IUPACmethyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)CC1CC2OC(C)(C)OC2C1OC(C)=O
InChIInChI=1S/C15H24O6/c1-8(14(17)18-5)6-10-7-11-13(12(10)19-9(2)16)21-15(3,4)20-11/h8,10-13H,6-7H2,1-5H3
InChIKeyRSQOTAYNWFEZNC-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.66
Rot. Bonds4

About methyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate

methyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate (PubChem CID 539825) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is methyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate
PubChem CID539825
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Namemethyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)CC1CC2OC(C)(C)OC2C1OC(C)=O
InChIInChI=1S/C15H24O6/c1-8(14(17)18-5)6-10-7-11-13(12(10)19-9(2)16)21-15(3,4)20-11/h8,10-13H,6-7H2,1-5H3
InChIKeyRSQOTAYNWFEZNC-UHFFFAOYSA-N
XLogP1.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

3-(1,4-Dioxaspiro[4.4]non-6-yl)propionic acid methyl ester
CID 10798675
Methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 23563740
(3aR,4R,5R,6aS)-4-[3-(Ethyleneketal)decanyl]hexahydro-5-hydroxy-2H-cyclopenta[b]furan-2-one
CID 15003068
(1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one
CID 71603025
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
CID 135038740
methyl 2-[(3aR,4S,6R,6aS)-4,6-dihydroxy-2,2,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate
CID 368369
Methyl 2-(4,6-dihydroxy-2,2,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl)acetate
CID 494956
2-Oxabicyclo[4.3.0]nonan-3-one, 4-endo-methyl-8,9-O-exo-isopropylidene-, (Z)
CID 611039
Cyclopentanol, 2,3-O-isopropylidene-5[(2-methoxycarbonyl)propyl]-
CID 618183
(1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 10040592
[(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate
CID 10614139
ethyl 2-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11042480

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate?
The IUPAC name of methyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate (CID 539825) is methyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate is COC(=O)C(C)CC1CC2OC(C)(C)OC2C1OC(C)=O.
What is the InChIKey of methyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate?
The InChIKey is RSQOTAYNWFEZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-8(14(17)18-5)6-10-7-11-13(12(10)19-9(2)16)21-15(3,4)20-11/h8,10-13H,6-7H2,1-5H3.
What are the key properties of methyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate?
methyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate has a molecular weight of 300.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate is sourced from PubChem (CID 539825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).