(3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

C8H12O4 — CID 11041169

IUPAC(3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESO=C1OC[C@H]2[C@H](CO)[C@@H](O)C[C@@H]12
InChIInChI=1S/C8H12O4/c9-2-5-6-3-12-8(11)4(6)1-7(5)10/h4-7,9-10H,1-3H2/t4-,5+,6-,7+/m1/s1
InChIKeyJVKSHZZGRPXPAS-UCROKIRRSA-N
MW172.18 g/mol
LogP-0.85
Rot. Bonds1

About (3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

(3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (PubChem CID 11041169) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
PubChem CID11041169
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESO=C1OC[C@H]2[C@H](CO)[C@@H](O)C[C@@H]12
InChIInChI=1S/C8H12O4/c9-2-5-6-3-12-8(11)4(6)1-7(5)10/h4-7,9-10H,1-3H2/t4-,5+,6-,7+/m1/s1
InChIKeyJVKSHZZGRPXPAS-UCROKIRRSA-N
XLogP-0.85
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 ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
(3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 130892052
(3S,4S)-3-hydroxy-4-(hydroxymethyl)oxolan-2-one
CID 131176445
(10R)-10-methyl-5-oxatricyclo[5.2.1.03,8]decan-4-one
CID 58140396
(1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 15852575
8-hydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 162955134
8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 22034559
(3aR,6S,6aS)-6-phenyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 11252672
4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one
CID 130128455
(4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 11254785

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The IUPAC name of (3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (CID 11041169) is (3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for (3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The canonical SMILES for (3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is O=C1OC[C@H]2[C@H](CO)[C@@H](O)C[C@@H]12.
What is the InChIKey of (3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The InChIKey is JVKSHZZGRPXPAS-UCROKIRRSA-N. The full InChI is InChI=1S/C8H12O4/c9-2-5-6-3-12-8(11)4(6)1-7(5)10/h4-7,9-10H,1-3H2/t4-,5+,6-,7+/m1/s1.
What are the key properties of (3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
(3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one has a molecular weight of 172.18 g/mol, XLogP of -0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 11041169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).