(3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one

C10H14O5 — CID 155511054

IUPAC(3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
SMILESCC1=C[C@@H](O)[C@@H]2[C@@H](CO)C(=O)O[C@]12CO
InChIInChI=1S/C10H14O5/c1-5-2-7(13)8-6(3-11)9(14)15-10(5,8)4-12/h2,6-8,11-13H,3-4H2,1H3/t6-,7-,8+,10-/m1/s1
InChIKeyRHWQGOWHLLEHMP-BDNRQGISSA-N
MW214.22 g/mol
LogP-1.18
Rot. Bonds2

About (3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one

(3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one (PubChem CID 155511054) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
PubChem CID155511054
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
SMILESCC1=C[C@@H](O)[C@@H]2[C@@H](CO)C(=O)O[C@]12CO
InChIInChI=1S/C10H14O5/c1-5-2-7(13)8-6(3-11)9(14)15-10(5,8)4-12/h2,6-8,11-13H,3-4H2,1H3/t6-,7-,8+,10-/m1/s1
InChIKeyRHWQGOWHLLEHMP-BDNRQGISSA-N
XLogP-1.18
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one (CID 155511054) is (3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one is CC1=C[C@@H](O)[C@@H]2[C@@H](CO)C(=O)O[C@]12CO.
What is the InChIKey of (3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is RHWQGOWHLLEHMP-BDNRQGISSA-N. The full InChI is InChI=1S/C10H14O5/c1-5-2-7(13)8-6(3-11)9(14)15-10(5,8)4-12/h2,6-8,11-13H,3-4H2,1H3/t6-,7-,8+,10-/m1/s1.
What are the key properties of (3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one?
(3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 214.22 g/mol, XLogP of -1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4R,6aS)-4-hydroxy-3,6a-bis(hydroxymethyl)-6-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 155511054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).