2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid

C9H12O5 — CID 163470983

IUPAC2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid
SMILESO=C(O)CC1C(O)CC2OC(=O)C[C@@H]21
InChIInChI=1S/C9H12O5/c10-6-3-7-5(2-9(13)14-7)4(6)1-8(11)12/h4-7,10H,1-3H2,(H,11,12)/t4?,5-,6?,7?/m1/s1
InChIKeyBWNCPEBGGWQVKX-BWZSGCSDSA-N
MW200.19 g/mol
LogP-0.23
Rot. Bonds2

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

2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid (PubChem CID 163470983) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid
PubChem CID163470983
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid
SMILESO=C(O)CC1C(O)CC2OC(=O)C[C@@H]21
InChIInChI=1S/C9H12O5/c10-6-3-7-5(2-9(13)14-7)4(6)1-8(11)12/h4-7,10H,1-3H2,(H,11,12)/t4?,5-,6?,7?/m1/s1
InChIKeyBWNCPEBGGWQVKX-BWZSGCSDSA-N
XLogP-0.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aS,4R,5S,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 98113714
(3aS,4R,5S,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11084331
(4R,5S)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12940653
CID 88960710
CID 88960710
(3aS,4S,5S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10573641
(3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59071377
5-fluoro-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22951534
[(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate
CID 162113968
(3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 68741703
(3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59146605
[(3aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68522348
[(4S,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 70658673

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid?
The IUPAC name of 2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid (CID 163470983) is 2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid.
What is the SMILES notation for 2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid?
The canonical SMILES for 2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid is O=C(O)CC1C(O)CC2OC(=O)C[C@@H]21.
What is the InChIKey of 2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid?
The InChIKey is BWNCPEBGGWQVKX-BWZSGCSDSA-N. The full InChI is InChI=1S/C9H12O5/c10-6-3-7-5(2-9(13)14-7)4(6)1-8(11)12/h4-7,10H,1-3H2,(H,11,12)/t4?,5-,6?,7?/m1/s1.
What are the key properties of 2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid?
2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid has a molecular weight of 200.19 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid is sourced from PubChem (CID 163470983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).