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

C11H18O5 — CID 10082566

IUPACmethyl 2-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H18O5/c1-11(2)15-9-6(5-8(13)14-3)4-7(12)10(9)16-11/h6-7,9-10,12H,4-5H2,1-3H3/t6-,7+,9+,10-/m1/s1
InChIKeyMIBOGIPEKOEVKL-GOZTYBTRSA-N
MW230.26 g/mol
LogP0.45
Rot. Bonds2

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

methyl 2-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate (PubChem CID 10082566) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 2-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
PubChem CID10082566
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl 2-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H18O5/c1-11(2)15-9-6(5-8(13)14-3)4-7(12)10(9)16-11/h6-7,9-10,12H,4-5H2,1-3H3/t6-,7+,9+,10-/m1/s1
InChIKeyMIBOGIPEKOEVKL-GOZTYBTRSA-N
XLogP0.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Heliconol C
CID 11845121
5-Ethyl-5,6-dihydroxyhexahydro-2H-cyclopenta[b]furan-2-one
CID 395127
rac-(3aR,6S,6aS)-6-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one
CID 10844480
6-Hydroxyhexahydrocyclopenta[b]furan-2-one
CID 534797
(3aR,4S,5R,6aS)-4-(hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl acetate
CID 10889249
(3aR,4S,5R,6aS)-Hexahydro-4-(hydroxymethyl)-5-methoxy-2H-cyclopentafuran-2-one
CID 25020819
tert-butyl (3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carboxylate
CID 57792800
[4-(Hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 12770861
(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
[(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate
CID 134856258

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate (CID 10082566) is methyl 2-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate is COC(=O)C[C@H]1C[C@H](O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of methyl 2-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
The InChIKey is MIBOGIPEKOEVKL-GOZTYBTRSA-N. The full InChI is InChI=1S/C11H18O5/c1-11(2)15-9-6(5-8(13)14-3)4-7(12)10(9)16-11/h6-7,9-10,12H,4-5H2,1-3H3/t6-,7+,9+,10-/m1/s1.
What are the key properties of methyl 2-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
methyl 2-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate has a molecular weight of 230.26 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 10082566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).