2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid

C11H16O4 — CID 99985601

IUPAC2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid
SMILESC[C@@]12CC[C@H](CC(=O)O)[C@@]1(C)CC(=O)O2
InChIInChI=1S/C11H16O4/c1-10-6-9(14)15-11(10,2)4-3-7(10)5-8(12)13/h7H,3-6H2,1-2H3,(H,12,13)/t7-,10-,11-/m1/s1
InChIKeyCEDAJOROIDQZNU-AVPPRXQKSA-N
MW212.24 g/mol
LogP1.58
Rot. Bonds2

About 2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid

2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid (PubChem CID 99985601) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid
PubChem CID99985601
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid
SMILESC[C@@]12CC[C@H](CC(=O)O)[C@@]1(C)CC(=O)O2
InChIInChI=1S/C11H16O4/c1-10-6-9(14)15-11(10,2)4-3-7(10)5-8(12)13/h7H,3-6H2,1-2H3,(H,12,13)/t7-,10-,11-/m1/s1
InChIKeyCEDAJOROIDQZNU-AVPPRXQKSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid with MolForge

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Related Compounds

2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile
CID 99985590
2-[(3aR,4S,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile
CID 99985578
2-spiro[2.3]hexan-6-ylacetic acid
CID 121207798
2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 98874526
2-[2,3-dimethyl-2,3-di(propan-2-yl)cyclopentyl]acetic acid
CID 144862959
(3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 25214033
2-[(1S,3R)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid
CID 90658047
2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid
CID 3142067
2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid
CID 90659158
2-[(1S,2S)-2-(hydroxymethyl)-2-methyl-3-methylidenecyclopentyl]acetic acid
CID 7140308
2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid
CID 174162147
(1S,2R,6R,7S)-2,6-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decane-1-carboxamide
CID 139085766

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid?
The IUPAC name of 2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid (CID 99985601) is 2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid?
The canonical SMILES for 2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid is C[C@@]12CC[C@H](CC(=O)O)[C@@]1(C)CC(=O)O2.
What is the InChIKey of 2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid?
The InChIKey is CEDAJOROIDQZNU-AVPPRXQKSA-N. The full InChI is InChI=1S/C11H16O4/c1-10-6-9(14)15-11(10,2)4-3-7(10)5-8(12)13/h7H,3-6H2,1-2H3,(H,12,13)/t7-,10-,11-/m1/s1.
What are the key properties of 2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid?
2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid has a molecular weight of 212.24 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid is sourced from PubChem (CID 99985601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).