2-hexyl-9,10,12a-trihydroxy-2,3,4,4a,7,8,9,10-octahydropyrano[3,2-b]oxecin-6-one

C18H30O6 — CID 163064954

IUPAC2-hexyl-9,10,12a-trihydroxy-2,3,4,4a,7,8,9,10-octahydropyrano[3,2-b]oxecin-6-one
SMILESCCCCCCC1CCC2OC(=O)CCC(O)C(O)C=CC2(O)O1
InChIInChI=1S/C18H30O6/c1-2-3-4-5-6-13-7-9-16-18(22,24-13)12-11-15(20)14(19)8-10-17(21)23-16/h11-16,19-20,22H,2-10H2,1H3
InChIKeySUTLNXDRSYQRIT-UHFFFAOYSA-N
MW342.43 g/mol
LogP1.81
Rot. Bonds5

About 2-hexyl-9,10,12a-trihydroxy-2,3,4,4a,7,8,9,10-octahydropyrano[3,2-b]oxecin-6-one

2-hexyl-9,10,12a-trihydroxy-2,3,4,4a,7,8,9,10-octahydropyrano[3,2-b]oxecin-6-one (PubChem CID 163064954) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-hexyl-9,10,12a-trihydroxy-2,3,4,4a,7,8,9,10-octahydropyrano[3,2-b]oxecin-6-one.

Molecular Properties

Compound Name2-hexyl-9,10,12a-trihydroxy-2,3,4,4a,7,8,9,10-octahydropyrano[3,2-b]oxecin-6-one
PubChem CID163064954
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name2-hexyl-9,10,12a-trihydroxy-2,3,4,4a,7,8,9,10-octahydropyrano[3,2-b]oxecin-6-one
SMILESCCCCCCC1CCC2OC(=O)CCC(O)C(O)C=CC2(O)O1
InChIInChI=1S/C18H30O6/c1-2-3-4-5-6-13-7-9-16-18(22,24-13)12-11-15(20)14(19)8-10-17(21)23-16/h11-16,19-20,22H,2-10H2,1H3
InChIKeySUTLNXDRSYQRIT-UHFFFAOYSA-N
XLogP1.81
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-9,10,12a-trihydroxy-2,3,4,4a,7,8,9,10-octahydropyrano[3,2-b]oxecin-6-one?
The IUPAC name of 2-hexyl-9,10,12a-trihydroxy-2,3,4,4a,7,8,9,10-octahydropyrano[3,2-b]oxecin-6-one (CID 163064954) is 2-hexyl-9,10,12a-trihydroxy-2,3,4,4a,7,8,9,10-octahydropyrano[3,2-b]oxecin-6-one.
What is the SMILES notation for 2-hexyl-9,10,12a-trihydroxy-2,3,4,4a,7,8,9,10-octahydropyrano[3,2-b]oxecin-6-one?
The canonical SMILES for 2-hexyl-9,10,12a-trihydroxy-2,3,4,4a,7,8,9,10-octahydropyrano[3,2-b]oxecin-6-one is CCCCCCC1CCC2OC(=O)CCC(O)C(O)C=CC2(O)O1.
What is the InChIKey of 2-hexyl-9,10,12a-trihydroxy-2,3,4,4a,7,8,9,10-octahydropyrano[3,2-b]oxecin-6-one?
The InChIKey is SUTLNXDRSYQRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-2-3-4-5-6-13-7-9-16-18(22,24-13)12-11-15(20)14(19)8-10-17(21)23-16/h11-16,19-20,22H,2-10H2,1H3.
What are the key properties of 2-hexyl-9,10,12a-trihydroxy-2,3,4,4a,7,8,9,10-octahydropyrano[3,2-b]oxecin-6-one?
2-hexyl-9,10,12a-trihydroxy-2,3,4,4a,7,8,9,10-octahydropyrano[3,2-b]oxecin-6-one has a molecular weight of 342.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-9,10,12a-trihydroxy-2,3,4,4a,7,8,9,10-octahydropyrano[3,2-b]oxecin-6-one is sourced from PubChem (CID 163064954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).