ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate

C12H20O5 — CID 134832447

IUPACethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](O)C2OC(C)(C)OC21C
InChIInChI=1S/C12H20O5/c1-5-15-10(14)7-6-8(13)9-12(7,4)17-11(2,3)16-9/h7-9,13H,5-6H2,1-4H3/t7-,8-,9?,12?/m1/s1
InChIKeyQBAIQOSXDAOGBT-JRSICPIFSA-N
MW244.29 g/mol
LogP0.84
Rot. Bonds2

About ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate

ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate (PubChem CID 134832447) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
PubChem CID134832447
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](O)C2OC(C)(C)OC21C
InChIInChI=1S/C12H20O5/c1-5-15-10(14)7-6-8(13)9-12(7,4)17-11(2,3)16-9/h7-9,13H,5-6H2,1-4H3/t7-,8-,9?,12?/m1/s1
InChIKeyQBAIQOSXDAOGBT-JRSICPIFSA-N
XLogP0.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate with MolForge

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Related Compounds

(1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
CID 53260760
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
ethyl (1S,2S,4S,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 11447867
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
methyl 2-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
CID 10880784
(3aR,4R,5R,6aS)-4-[3-(Ethyleneketal)decanyl]hexahydro-5-hydroxy-2H-cyclopenta[b]furan-2-one
CID 15003068
(2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one
CID 102411832
methyl (1R,3aS,4R,5R,6S,6aS)-5,6-dihydroxy-1-methoxy-3-oxo-4-propan-2-yl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate
CID 102457424
Endo,exo-7,8-dihydroxy-exo-7-methyl-
CID 131205297
(3S,9S)-3,4-dihydroxy-9-(methoxymethoxy)-1-oxaspiro[4.4]nonan-2-one
CID 134845135

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate?
The IUPAC name of ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate (CID 134832447) is ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate.
What is the SMILES notation for ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate?
The canonical SMILES for ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate is CCOC(=O)[C@H]1C[C@@H](O)C2OC(C)(C)OC21C.
What is the InChIKey of ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate?
The InChIKey is QBAIQOSXDAOGBT-JRSICPIFSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-15-10(14)7-6-8(13)9-12(7,4)17-11(2,3)16-9/h7-9,13H,5-6H2,1-4H3/t7-,8-,9?,12?/m1/s1.
What are the key properties of ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate?
ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 134832447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).