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

C8H12O3 — CID 11182738

IUPAC(3aR,4R,6aS)-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@H](CO)CC[C@@H]2O1
InChIInChI=1S/C8H12O3/c9-4-5-1-2-7-6(5)3-8(10)11-7/h5-7,9H,1-4H2/t5-,6+,7-/m0/s1
InChIKeyRLXGPZUNVLXZNQ-XVMARJQXSA-N
MW156.18 g/mol
LogP0.32
Rot. Bonds1

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

(3aR,4R,6aS)-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 11182738) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID11182738
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(3aR,4R,6aS)-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@H](CO)CC[C@@H]2O1
InChIInChI=1S/C8H12O3/c9-4-5-1-2-7-6(5)3-8(10)11-7/h5-7,9H,1-4H2/t5-,6+,7-/m0/s1
InChIKeyRLXGPZUNVLXZNQ-XVMARJQXSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,6aS)-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 11182738) is (3aR,4R,6aS)-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,6aS)-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,6aS)-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@@H]2[C@H](CO)CC[C@@H]2O1.
What is the InChIKey of (3aR,4R,6aS)-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is RLXGPZUNVLXZNQ-XVMARJQXSA-N. The full InChI is InChI=1S/C8H12O3/c9-4-5-1-2-7-6(5)3-8(10)11-7/h5-7,9H,1-4H2/t5-,6+,7-/m0/s1.
What are the key properties of (3aR,4R,6aS)-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,6aS)-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 156.18 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 11182738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).