3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one

C12H20O5 — CID 163029496

IUPAC3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCCC1OC(=O)CCC(O)C=CC(O)C1O
InChIInChI=1S/C12H20O5/c1-2-3-10-12(16)9(14)6-4-8(13)5-7-11(15)17-10/h4,6,8-10,12-14,16H,2-3,5,7H2,1H3
InChIKeyBFIDNRPVSXOGQW-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.13
Rot. Bonds2

About 3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one

3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 163029496) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID163029496
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCCC1OC(=O)CCC(O)C=CC(O)C1O
InChIInChI=1S/C12H20O5/c1-2-3-10-12(16)9(14)6-4-8(13)5-7-11(15)17-10/h4,6,8-10,12-14,16H,2-3,5,7H2,1H3
InChIKeyBFIDNRPVSXOGQW-UHFFFAOYSA-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 3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of 3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 163029496) is 3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for 3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for 3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one is CCCC1OC(=O)CCC(O)C=CC(O)C1O.
What is the InChIKey of 3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is BFIDNRPVSXOGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-2-3-10-12(16)9(14)6-4-8(13)5-7-11(15)17-10/h4,6,8-10,12-14,16H,2-3,5,7H2,1H3.
What are the key properties of 3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
3,4,7-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 3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 163029496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).