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

C14H16O5 — CID 155537138

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

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

(2S,3S,3aR,6aR)-3-hydroxy-2-[(S)-methoxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 155537138) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2S,3S,3aR,6aR)-3-hydroxy-2-[(S)-methoxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2S,3S,3aR,6aR)-3-hydroxy-2-[(S)-methoxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID155537138
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(2S,3S,3aR,6aR)-3-hydroxy-2-[(S)-methoxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESCO[C@@H](c1ccccc1)[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1O
InChIInChI=1S/C14H16O5/c1-17-12(8-5-3-2-4-6-8)14-11(16)13-9(18-14)7-10(15)19-13/h2-6,9,11-14,16H,7H2,1H3/t9-,11-,12+,13+,14+/m1/s1
InChIKeyJGQRDRTZMBFDQJ-CYDRSHDDSA-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 (2S,3S,3aR,6aR)-3-hydroxy-2-[(S)-methoxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,6aR)-3-hydroxy-2-[(S)-methoxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2S,3S,3aR,6aR)-3-hydroxy-2-[(S)-methoxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 155537138) is (2S,3S,3aR,6aR)-3-hydroxy-2-[(S)-methoxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2S,3S,3aR,6aR)-3-hydroxy-2-[(S)-methoxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2S,3S,3aR,6aR)-3-hydroxy-2-[(S)-methoxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is CO[C@@H](c1ccccc1)[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1O.
What is the InChIKey of (2S,3S,3aR,6aR)-3-hydroxy-2-[(S)-methoxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is JGQRDRTZMBFDQJ-CYDRSHDDSA-N. The full InChI is InChI=1S/C14H16O5/c1-17-12(8-5-3-2-4-6-8)14-11(16)13-9(18-14)7-10(15)19-13/h2-6,9,11-14,16H,7H2,1H3/t9-,11-,12+,13+,14+/m1/s1.
What are the key properties of (2S,3S,3aR,6aR)-3-hydroxy-2-[(S)-methoxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(2S,3S,3aR,6aR)-3-hydroxy-2-[(S)-methoxy(phenyl)methyl]-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 (2S,3S,3aR,6aR)-3-hydroxy-2-[(S)-methoxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 155537138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).