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

C14H16O5 — CID 155549237

IUPAC(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESCO[C@@H]1[C@H]2OC(=O)C[C@H]2O[C@@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C14H16O5/c1-17-14-12-9(7-10(15)19-12)18-13(14)11(16)8-5-3-2-4-6-8/h2-6,9,11-14,16H,7H2,1H3/t9-,11+,12+,13-,14-/m1/s1
InChIKeyHSLVNFOCDRPCNL-FYGCWZCISA-N
MW264.28 g/mol
LogP0.82
Rot. Bonds3

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

(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 155549237) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID155549237
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESCO[C@@H]1[C@H]2OC(=O)C[C@H]2O[C@@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C14H16O5/c1-17-14-12-9(7-10(15)19-12)18-13(14)11(16)8-5-3-2-4-6-8/h2-6,9,11-14,16H,7H2,1H3/t9-,11+,12+,13-,14-/m1/s1
InChIKeyHSLVNFOCDRPCNL-FYGCWZCISA-N
XLogP0.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one with MolForge

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Related Compounds

(3S,3aS,6aR)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 101434850
(3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 101434851
(2R,3S,3aS,6aS)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10083438
(2R,3S,3aS,6aR)-3-phenylmethoxy-2-[(R)-phenyl(phenylmethoxy)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 11070018
(2R,3R,3aS,6aR)-3-phenylmethoxy-2-[(R)-phenyl(phenylmethoxy)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 102030110
[(3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl)-phenylmethyl] 3-phenylprop-2-enoate
CID 162985465
[(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate
CID 162985466
(5S)-5-[(4R,5R)-5-[(R)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 24767235
(3R,3aR,6aR)-3-hydroxy-2-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10241281
(1S,2S,4R,5R,7R)-4-phenyl-3,6,10-trioxatricyclo[5.3.0.02,5]decan-9-one
CID 44605290
ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
CID 101423179
ethyl (2S,3R)-3-[(R)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
CID 11481451

Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 155549237) is (2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is CO[C@@H]1[C@H]2OC(=O)C[C@H]2O[C@@H]1[C@@H](O)c1ccccc1.
What is the InChIKey of (2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is HSLVNFOCDRPCNL-FYGCWZCISA-N. The full InChI is InChI=1S/C14H16O5/c1-17-14-12-9(7-10(15)19-12)18-13(14)11(16)8-5-3-2-4-6-8/h2-6,9,11-14,16H,7H2,1H3/t9-,11+,12+,13-,14-/m1/s1.
What are the key properties of (2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 264.28 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 155549237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).