(2R,3S,4R,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one

C12H20O5 — CID 26500989

IUPAC(2R,3S,4R,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCC[C@H]1OC(=O)[C@@H](O)CC/C=C/[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O5/c1-2-5-10-11(15)8(13)6-3-4-7-9(14)12(16)17-10/h3,6,8-11,13-15H,2,4-5,7H2,1H3/b6-3+/t8-,9+,10-,11+/m1/s1
InChIKeyKQJGPGHQDDZVHJ-KWMQPODMSA-N
MW244.29 g/mol
LogP0.13
Rot. Bonds2

About (2R,3S,4R,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one

(2R,3S,4R,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 26500989) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2R,3S,4R,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,3S,4R,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID26500989
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(2R,3S,4R,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCC[C@H]1OC(=O)[C@@H](O)CC/C=C/[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O5/c1-2-5-10-11(15)8(13)6-3-4-7-9(14)12(16)17-10/h3,6,8-11,13-15H,2,4-5,7H2,1H3/b6-3+/t8-,9+,10-,11+/m1/s1
InChIKeyKQJGPGHQDDZVHJ-KWMQPODMSA-N
XLogP0.13
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.13
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 (2R,3S,4R,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,3S,4R,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 26500989) is (2R,3S,4R,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,3S,4R,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,3S,4R,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one is CCC[C@H]1OC(=O)[C@@H](O)CC/C=C/[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is KQJGPGHQDDZVHJ-KWMQPODMSA-N. The full InChI is InChI=1S/C12H20O5/c1-2-5-10-11(15)8(13)6-3-4-7-9(14)12(16)17-10/h3,6,8-11,13-15H,2,4-5,7H2,1H3/b6-3+/t8-,9+,10-,11+/m1/s1.
What are the key properties of (2R,3S,4R,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2R,3S,4R,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 244.29 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5E,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 26500989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).