(4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one

C13H20O7 — CID 53381683

IUPAC(4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one
SMILESCOC(OC)[C@H]1CC(=O)O[C@@H]1[C@@]1(OC)C=C[C@@H](OC)O1
InChIInChI=1S/C13H20O7/c1-15-10-5-6-13(18-4,20-10)11-8(7-9(14)19-11)12(16-2)17-3/h5-6,8,10-12H,7H2,1-4H3/t8-,10-,11-,13+/m0/s1
InChIKeyZQHYZRAYPVBQAV-KYVBTAMFSA-N
MW288.30 g/mol
LogP0.44
Rot. Bonds6

About (4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one

(4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one (PubChem CID 53381683) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is (4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one
PubChem CID53381683
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name(4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one
SMILESCOC(OC)[C@H]1CC(=O)O[C@@H]1[C@@]1(OC)C=C[C@@H](OC)O1
InChIInChI=1S/C13H20O7/c1-15-10-5-6-13(18-4,20-10)11-8(7-9(14)19-11)12(16-2)17-3/h5-6,8,10-12H,7H2,1-4H3/t8-,10-,11-,13+/m0/s1
InChIKeyZQHYZRAYPVBQAV-KYVBTAMFSA-N
XLogP0.44
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one?
The IUPAC name of (4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one (CID 53381683) is (4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one.
What is the SMILES notation for (4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one?
The canonical SMILES for (4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one is COC(OC)[C@H]1CC(=O)O[C@@H]1[C@@]1(OC)C=C[C@@H](OC)O1.
What is the InChIKey of (4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one?
The InChIKey is ZQHYZRAYPVBQAV-KYVBTAMFSA-N. The full InChI is InChI=1S/C13H20O7/c1-15-10-5-6-13(18-4,20-10)11-8(7-9(14)19-11)12(16-2)17-3/h5-6,8,10-12H,7H2,1-4H3/t8-,10-,11-,13+/m0/s1.
What are the key properties of (4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one?
(4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one has a molecular weight of 288.30 g/mol, XLogP of 0.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one is sourced from PubChem (CID 53381683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).