(2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

C13H13ClO4 — CID 57384685

IUPAC(2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1C[C@H]2O[C@H]([C@@H](Cl)c3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C13H13ClO4/c14-10(7-4-2-1-3-5-7)13-11(16)12-8(17-13)6-9(15)18-12/h1-5,8,10-13,16H,6H2/t8-,10+,11-,12+,13-/m1/s1
InChIKeyGRESNSMXFFGBSM-YBPUZQHNSA-N
MW268.70 g/mol
LogP1.41
Rot. Bonds2

About (2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

(2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 57384685) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is (2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID57384685
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name(2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1C[C@H]2O[C@H]([C@@H](Cl)c3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C13H13ClO4/c14-10(7-4-2-1-3-5-7)13-11(16)12-8(17-13)6-9(15)18-12/h1-5,8,10-13,16H,6H2/t8-,10+,11-,12+,13-/m1/s1
InChIKeyGRESNSMXFFGBSM-YBPUZQHNSA-N
XLogP1.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-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 (2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 57384685) is (2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is O=C1C[C@H]2O[C@H]([C@@H](Cl)c3ccccc3)[C@H](O)[C@H]2O1.
What is the InChIKey of (2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is GRESNSMXFFGBSM-YBPUZQHNSA-N. The full InChI is InChI=1S/C13H13ClO4/c14-10(7-4-2-1-3-5-7)13-11(16)12-8(17-13)6-9(15)18-12/h1-5,8,10-13,16H,6H2/t8-,10+,11-,12+,13-/m1/s1.
What are the key properties of (2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 268.70 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,6aR)-2-[(S)-chloro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 57384685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).