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

C13H22O5 — CID 618183

IUPACmethyl 3-(4-hydroxy-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)OC2C1O
InChIInChI=1S/C13H22O5/c1-7(12(15)16-4)5-8-6-9-11(10(8)14)18-13(2,3)17-9/h7-11,14H,5-6H2,1-4H3
InChIKeyWNIDJAHYNAWHKJ-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.09
Rot. Bonds3

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

methyl 3-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate (PubChem CID 618183) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate
PubChem CID618183
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namemethyl 3-(4-hydroxy-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)OC2C1O
InChIInChI=1S/C13H22O5/c1-7(12(15)16-4)5-8-6-9-11(10(8)14)18-13(2,3)17-9/h7-11,14H,5-6H2,1-4H3
InChIKeyWNIDJAHYNAWHKJ-UHFFFAOYSA-N
XLogP1.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Heliconol C
CID 11845121
Pestalotiolactone C
CID 146683066
5-Ethyl-5,6-dihydroxyhexahydro-2H-cyclopenta[b]furan-2-one
CID 395127
(3aS,4R,6R,6aR)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one
CID 171394281
(3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one
CID 171394282
(3aR,4R,5R,6aS)-4-[3-(Ethyleneketal)decanyl]hexahydro-5-hydroxy-2H-cyclopenta[b]furan-2-one
CID 15003068
Endo,exo-7,8-dihydroxy-exo-7-methyl-
CID 131205297
ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
CID 134832447
(5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one
CID 135038626
4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one
CID 135038628
Exo,endo-7,8-dihydroxy-endo-7-methyl-
CID 168306896
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-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-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate (CID 618183) is methyl 3-(4-hydroxy-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-hydroxy-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-hydroxy-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)OC2C1O.
What is the InChIKey of methyl 3-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate?
The InChIKey is WNIDJAHYNAWHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-7(12(15)16-4)5-8-6-9-11(10(8)14)18-13(2,3)17-9/h7-11,14H,5-6H2,1-4H3.
What are the key properties of methyl 3-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate?
methyl 3-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate has a molecular weight of 258.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)-2-methylpropanoate is sourced from PubChem (CID 618183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).