(3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C8H12O4 — CID 132544569

IUPAC(3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2C[C@H](CO)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C8H12O4/c9-3-5-1-4-2-6(10)12-8(4)7(5)11/h4-5,7-9,11H,1-3H2/t4-,5+,7+,8+/m0/s1
InChIKeyKIXKBTLISHGXQJ-LRSZDJBLSA-N
MW172.18 g/mol
LogP-0.71
Rot. Bonds1

About (3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 132544569) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID132544569
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2C[C@H](CO)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C8H12O4/c9-3-5-1-4-2-6(10)12-8(4)7(5)11/h4-5,7-9,11H,1-3H2/t4-,5+,7+,8+/m0/s1
InChIKeyKIXKBTLISHGXQJ-LRSZDJBLSA-N
XLogP-0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,5R,6S,6aR)-5,6-dihydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 130757545
(2S,3S,3aS,6aS)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 11148015
(4S,5R)-4-(hydroxymethyl)-5-methyloxolan-2-one
CID 102211064
(4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one
CID 53495417
6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 85416030
[(3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10890066
[(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10354358
6-hydroxy-4-(hydroxymethyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 170688748
(3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254451
(3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 134964589
acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate
CID 143206459
(4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one
CID 89030305

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 132544569) is (3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@@H]2C[C@H](CO)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is KIXKBTLISHGXQJ-LRSZDJBLSA-N. The full InChI is InChI=1S/C8H12O4/c9-3-5-1-4-2-6(10)12-8(4)7(5)11/h4-5,7-9,11H,1-3H2/t4-,5+,7+,8+/m0/s1.
What are the key properties of (3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 172.18 g/mol, XLogP of -0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 132544569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).