(1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one

C8H10O3 — CID 101403884

IUPAC(1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESO=C1O[C@@H](CO)[C@H]2C=CC[C@@H]12
InChIInChI=1S/C8H10O3/c9-4-7-5-2-1-3-6(5)8(10)11-7/h1-2,5-7,9H,3-4H2/t5-,6+,7-/m0/s1
InChIKeyXIVFDXMBTQSWLF-XVMARJQXSA-N
MW154.16 g/mol
LogP0.10
Rot. Bonds1

About (1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one

(1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 101403884) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID101403884
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESO=C1O[C@@H](CO)[C@H]2C=CC[C@@H]12
InChIInChI=1S/C8H10O3/c9-4-7-5-2-1-3-6(5)8(10)11-7/h1-2,5-7,9H,3-4H2/t5-,6+,7-/m0/s1
InChIKeyXIVFDXMBTQSWLF-XVMARJQXSA-N
XLogP0.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 15852575
(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
CID 102109216
(3aR,6R,6aR)-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 11147869
(4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-one
CID 91410550
(3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 11159357
(1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one
CID 12951165
(7R)-7-methylbicyclo[3.2.0]hept-2-en-6-one
CID 142417985
(3R,4R,5S)-3,4-diamino-5-(hydroxymethyl)oxolan-2-one
CID 55290895
(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
CID 148905339
(3S,4R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 144754191
4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 54179901
(3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one
CID 22887066

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of (1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one (CID 101403884) is (1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for (1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for (1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one is O=C1O[C@@H](CO)[C@H]2C=CC[C@@H]12.
What is the InChIKey of (1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is XIVFDXMBTQSWLF-XVMARJQXSA-N. The full InChI is InChI=1S/C8H10O3/c9-4-7-5-2-1-3-6(5)8(10)11-7/h1-2,5-7,9H,3-4H2/t5-,6+,7-/m0/s1.
What are the key properties of (1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one?
(1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 154.16 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 101403884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).