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

C9H14O4 — CID 25020819

IUPAC(3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCO[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CO
InChIInChI=1S/C9H14O4/c1-12-7-3-8-5(6(7)4-10)2-9(11)13-8/h5-8,10H,2-4H2,1H3/t5-,6-,7-,8+/m1/s1
InChIKeyOVEROVCUAKIOPO-XUTVFYLZSA-N
MW186.21 g/mol
LogP-0.05
Rot. Bonds2

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

(3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 25020819) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID25020819
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCO[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CO
InChIInChI=1S/C9H14O4/c1-12-7-3-8-5(6(7)4-10)2-9(11)13-8/h5-8,10H,2-4H2,1H3/t5-,6-,7-,8+/m1/s1
InChIKeyOVEROVCUAKIOPO-XUTVFYLZSA-N
XLogP-0.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 25020819) is (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CO[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CO.
What is the InChIKey of (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is OVEROVCUAKIOPO-XUTVFYLZSA-N. The full InChI is InChI=1S/C9H14O4/c1-12-7-3-8-5(6(7)4-10)2-9(11)13-8/h5-8,10H,2-4H2,1H3/t5-,6-,7-,8+/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 186.21 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 25020819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).