(3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

C8H12O4 — CID 131205297

IUPAC(3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC[C@]1(O)C[C@H]2CC(=O)O[C@H]2[C@@H]1O
InChIInChI=1S/C8H12O4/c1-8(11)3-4-2-5(9)12-6(4)7(8)10/h4,6-7,10-11H,2-3H2,1H3/t4-,6-,7+,8+/m1/s1
InChIKeyZKFUWPYWXTYMLG-GVYWOMJSSA-N
MW172.18 g/mol
LogP-0.57
Rot. Bonds

About (3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

(3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 131205297) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID131205297
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC[C@]1(O)C[C@H]2CC(=O)O[C@H]2[C@@H]1O
InChIInChI=1S/C8H12O4/c1-8(11)3-4-2-5(9)12-6(4)7(8)10/h4,6-7,10-11H,2-3H2,1H3/t4-,6-,7+,8+/m1/s1
InChIKeyZKFUWPYWXTYMLG-GVYWOMJSSA-N
XLogP-0.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 86294723
Pestalotiolactone A
CID 132496982
Myrotheciumone A
CID 139585840
Pestalotiolactone C
CID 146683066
Pestalotiolactone D
CID 146683067
6,7-Dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
CID 162987318
5-Ethyl-5,6-dihydroxyhexahydro-2H-cyclopenta[b]furan-2-one
CID 395127
rac-(3aR,6S,6aS)-6-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one
CID 10844480
6-Hydroxyhexahydrocyclopenta[b]furan-2-one
CID 534797
(3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 11161980
(3aS,4R,6R,6aR)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one
CID 171394281
(3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one
CID 171394282

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 131205297) is (3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is C[C@]1(O)C[C@H]2CC(=O)O[C@H]2[C@@H]1O.
What is the InChIKey of (3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is ZKFUWPYWXTYMLG-GVYWOMJSSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(11)3-4-2-5(9)12-6(4)7(8)10/h4,6-7,10-11H,2-3H2,1H3/t4-,6-,7+,8+/m1/s1.
What are the key properties of (3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 172.18 g/mol, XLogP of -0.57, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,6aR)-5,6-dihydroxy-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 131205297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).