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

C10H16O4 — CID 10375526

IUPAC(3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[C@H]1C[C@@H]2OC(=O)[C@@H](CO)[C@@H]2[C@@H]1CO
InChIInChI=1S/C10H16O4/c1-5-2-8-9(6(5)3-11)7(4-12)10(13)14-8/h5-9,11-12H,2-4H2,1H3/t5-,6+,7-,8-,9-/m0/s1
InChIKeyFNYPTQQTJGQJNF-BGKGJTHRSA-N
MW200.23 g/mol
LogP-0.22
Rot. Bonds2

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

(3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 10375526) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID10375526
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[C@H]1C[C@@H]2OC(=O)[C@@H](CO)[C@@H]2[C@@H]1CO
InChIInChI=1S/C10H16O4/c1-5-2-8-9(6(5)3-11)7(4-12)10(13)14-8/h5-9,11-12H,2-4H2,1H3/t5-,6+,7-,8-,9-/m0/s1
InChIKeyFNYPTQQTJGQJNF-BGKGJTHRSA-N
XLogP-0.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 10375526) is (3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is C[C@H]1C[C@@H]2OC(=O)[C@@H](CO)[C@@H]2[C@@H]1CO.
What is the InChIKey of (3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is FNYPTQQTJGQJNF-BGKGJTHRSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-2-8-9(6(5)3-11)7(4-12)10(13)14-8/h5-9,11-12H,2-4H2,1H3/t5-,6+,7-,8-,9-/m0/s1.
What are the key properties of (3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 200.23 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 10375526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).