ethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate

C12H18O5 — CID 135009073

IUPACethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)[C@@H]2OC(C)(C)O[C@]12C
InChIInChI=1S/C12H18O5/c1-5-15-10(14)7-6-8(13)9-12(7,4)17-11(2,3)16-9/h7,9H,5-6H2,1-4H3/t7-,9+,12-/m1/s1
InChIKeyHZRNFPDFAQNTNV-VFWDIBGWSA-N
MW242.27 g/mol
LogP1.05
Rot. Bonds2

About ethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate

ethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate (PubChem CID 135009073) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate
PubChem CID135009073
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)[C@@H]2OC(C)(C)O[C@]12C
InChIInChI=1S/C12H18O5/c1-5-15-10(14)7-6-8(13)9-12(7,4)17-11(2,3)16-9/h7,9H,5-6H2,1-4H3/t7-,9+,12-/m1/s1
InChIKeyHZRNFPDFAQNTNV-VFWDIBGWSA-N
XLogP1.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate
CID 11492326
(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 (3as,4r,5rs,6as)-4-(2-methoxy-2-oxo-ethyl)-2,2-dimethyl-6-oxotetrahydro-3ah-cyclo-penta[d][1,3]dioxole-5-carboxylate
CID 129749316
Methyl [(3as,4rs,6as)-2,2-dimethyl-6-oxotetra-hydro-3ah-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 129749676
ethyl (4S)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate
CID 134856347
Hmrrqimjbqffsk-drtbcbbwsa-
CID 10353717
[2-[(3aS,6aR)-2,2-dimethyl-4,5-di(propan-2-yl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-2-oxoethyl] butanoate
CID 57579911
methyl 2-[(3aS,5R,6aS)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate
CID 57620277
tert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
CID 57998973
5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-dicarboxylate
CID 57999145
(6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 59355586
[(3'aS,6'aS)-4'-methoxycarbonyloxy-5'-oxospiro[1,3-dioxolane-2,2'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl] acetate
CID 70422746

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate?
The IUPAC name of ethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate (CID 135009073) is ethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate?
The canonical SMILES for ethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate is CCOC(=O)[C@H]1CC(=O)[C@@H]2OC(C)(C)O[C@]12C.
What is the InChIKey of ethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate?
The InChIKey is HZRNFPDFAQNTNV-VFWDIBGWSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-15-10(14)7-6-8(13)9-12(7,4)17-11(2,3)16-9/h7,9H,5-6H2,1-4H3/t7-,9+,12-/m1/s1.
What are the key properties of ethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate?
ethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 135009073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).