6-[(1S,8R)-1,8-dihydroxynonyl]-3-(hydroxymethyl)-4-methoxypyran-2-one

C16H26O6 — CID 139589958

IUPAC6-[(1S,8R)-1,8-dihydroxynonyl]-3-(hydroxymethyl)-4-methoxypyran-2-one
SMILESCOc1cc([C@@H](O)CCCCCC[C@@H](C)O)oc(=O)c1CO
InChIInChI=1S/C16H26O6/c1-11(18)7-5-3-4-6-8-13(19)15-9-14(21-2)12(10-17)16(20)22-15/h9,11,13,17-19H,3-8,10H2,1-2H3/t11-,13+/m1/s1
InChIKeyPBHUUYOELXANAU-YPMHNXCESA-N
MW314.38 g/mol
LogP1.90
Rot. Bonds10

About 6-[(1S,8R)-1,8-dihydroxynonyl]-3-(hydroxymethyl)-4-methoxypyran-2-one

6-[(1S,8R)-1,8-dihydroxynonyl]-3-(hydroxymethyl)-4-methoxypyran-2-one (PubChem CID 139589958) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 6-[(1S,8R)-1,8-dihydroxynonyl]-3-(hydroxymethyl)-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-[(1S,8R)-1,8-dihydroxynonyl]-3-(hydroxymethyl)-4-methoxypyran-2-one
PubChem CID139589958
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name6-[(1S,8R)-1,8-dihydroxynonyl]-3-(hydroxymethyl)-4-methoxypyran-2-one
SMILESCOc1cc([C@@H](O)CCCCCC[C@@H](C)O)oc(=O)c1CO
InChIInChI=1S/C16H26O6/c1-11(18)7-5-3-4-6-8-13(19)15-9-14(21-2)12(10-17)16(20)22-15/h9,11,13,17-19H,3-8,10H2,1-2H3/t11-,13+/m1/s1
InChIKeyPBHUUYOELXANAU-YPMHNXCESA-N
XLogP1.90
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,8R)-1,8-dihydroxynonyl]-3-(hydroxymethyl)-4-methoxypyran-2-one?
The IUPAC name of 6-[(1S,8R)-1,8-dihydroxynonyl]-3-(hydroxymethyl)-4-methoxypyran-2-one (CID 139589958) is 6-[(1S,8R)-1,8-dihydroxynonyl]-3-(hydroxymethyl)-4-methoxypyran-2-one.
What is the SMILES notation for 6-[(1S,8R)-1,8-dihydroxynonyl]-3-(hydroxymethyl)-4-methoxypyran-2-one?
The canonical SMILES for 6-[(1S,8R)-1,8-dihydroxynonyl]-3-(hydroxymethyl)-4-methoxypyran-2-one is COc1cc([C@@H](O)CCCCCC[C@@H](C)O)oc(=O)c1CO.
What is the InChIKey of 6-[(1S,8R)-1,8-dihydroxynonyl]-3-(hydroxymethyl)-4-methoxypyran-2-one?
The InChIKey is PBHUUYOELXANAU-YPMHNXCESA-N. The full InChI is InChI=1S/C16H26O6/c1-11(18)7-5-3-4-6-8-13(19)15-9-14(21-2)12(10-17)16(20)22-15/h9,11,13,17-19H,3-8,10H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of 6-[(1S,8R)-1,8-dihydroxynonyl]-3-(hydroxymethyl)-4-methoxypyran-2-one?
6-[(1S,8R)-1,8-dihydroxynonyl]-3-(hydroxymethyl)-4-methoxypyran-2-one has a molecular weight of 314.38 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,8R)-1,8-dihydroxynonyl]-3-(hydroxymethyl)-4-methoxypyran-2-one is sourced from PubChem (CID 139589958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).