(6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid

C9H12O5 — CID 146513013

IUPAC(6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid
SMILESCO[C@]12CCCC1(C(=O)O)CC(=O)O2
InChIInChI=1S/C9H12O5/c1-13-9-4-2-3-8(9,7(11)12)5-6(10)14-9/h2-5H2,1H3,(H,11,12)/t8?,9-/m0/s1
InChIKeyYJRUSEJNTWDTHN-GKAPJAKFSA-N
MW200.19 g/mol
LogP0.53
Rot. Bonds2

About (6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid

(6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid (PubChem CID 146513013) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid.

Molecular Properties

Compound Name(6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid
PubChem CID146513013
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid
SMILESCO[C@]12CCCC1(C(=O)O)CC(=O)O2
InChIInChI=1S/C9H12O5/c1-13-9-4-2-3-8(9,7(11)12)5-6(10)14-9/h2-5H2,1H3,(H,11,12)/t8?,9-/m0/s1
InChIKeyYJRUSEJNTWDTHN-GKAPJAKFSA-N
XLogP0.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
CID 11437571
5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
CID 23423440
ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
CID 71725973
5-(methoxymethyl)bicyclo[3.1.0]hexane-1-carboxylic acid
CID 14044606
methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate
CID 11019132
1-[(2-methoxy-2-phenylacetyl)amino]cyclobutane-1-carboxylic acid
CID 81158771
cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid
CID 135036834
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
[1-[methoxy(methyl)carbamoyl]cyclobutyl]carbamic acid
CID 90237916
9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid
CID 91401629
cis-(1S,2R)-1,2-dimethyl-4-oxocyclopentane-1,2-dicarboxylic acid
CID 67620806
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 719817

Frequently Asked Questions

What is the IUPAC name of (6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid?
The IUPAC name of (6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid (CID 146513013) is (6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid.
What is the SMILES notation for (6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid?
The canonical SMILES for (6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid is CO[C@]12CCCC1(C(=O)O)CC(=O)O2.
What is the InChIKey of (6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid?
The InChIKey is YJRUSEJNTWDTHN-GKAPJAKFSA-N. The full InChI is InChI=1S/C9H12O5/c1-13-9-4-2-3-8(9,7(11)12)5-6(10)14-9/h2-5H2,1H3,(H,11,12)/t8?,9-/m0/s1.
What are the key properties of (6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid?
(6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid is sourced from PubChem (CID 146513013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).