4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one

C12H20O5 — CID 72672707

IUPAC4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCCCC1CC(O)C(O)C=CC(O)CC(=O)O1
InChIInChI=1S/C12H20O5/c1-2-3-9-7-11(15)10(14)5-4-8(13)6-12(16)17-9/h4-5,8-11,13-15H,2-3,6-7H2,1H3
InChIKeyPTCQELNOCBFIRX-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.13
Rot. Bonds2

About 4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one

4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one (PubChem CID 72672707) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one
PubChem CID72672707
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCCCC1CC(O)C(O)C=CC(O)CC(=O)O1
InChIInChI=1S/C12H20O5/c1-2-3-9-7-11(15)10(14)5-4-8(13)6-12(16)17-9/h4-5,8-11,13-15H,2-3,6-7H2,1H3
InChIKeyPTCQELNOCBFIRX-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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Related Compounds

Seimatopolide A
CID 57409555
11,14,15-Theta
CID 11954059
Izfxfvsoqmezkb-mnfmdyebsa-
CID 10751829
Npc186516
CID 6507065
Herbarumin Ii
CID 9992042
Stagonolide B
CID 24770095
(2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 25156436
Seimatopolide B
CID 57409556
2,3-dihydroxypropyl (E)-8,11,12-trihydroxyoctadec-9-enoate
CID 76323372
(Z,8R,9R,10S)-8,9,10-trihydroxyoctadec-6-enoic acid
CID 44139365
Xhugxcvnagwncv-varvqhausa-
CID 11194986
Decarestrictine D
CID 6444165

Frequently Asked Questions

What is the IUPAC name of 4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The IUPAC name of 4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one (CID 72672707) is 4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for 4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The canonical SMILES for 4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one is CCCC1CC(O)C(O)C=CC(O)CC(=O)O1.
What is the InChIKey of 4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The InChIKey is PTCQELNOCBFIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-2-3-9-7-11(15)10(14)5-4-8(13)6-12(16)17-9/h4-5,8-11,13-15H,2-3,6-7H2,1H3.
What are the key properties of 4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-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 4,5,8-trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 72672707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).