5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one

C21H36O6 — CID 59659634

IUPAC5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one
SMILESO=C1CCC(CCCC(O)CCCC(O)CCCC2CCC(=O)OC2)CO1
InChIInChI=1S/C21H36O6/c22-18(6-1-4-16-10-12-20(24)26-14-16)8-3-9-19(23)7-2-5-17-11-13-21(25)27-15-17/h16-19,22-23H,1-15H2
InChIKeyCDHWMLXXACIYML-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.13
Rot. Bonds12

About 5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one

5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one (PubChem CID 59659634) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one.

Molecular Properties

Compound Name5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one
PubChem CID59659634
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one
SMILESO=C1CCC(CCCC(O)CCCC(O)CCCC2CCC(=O)OC2)CO1
InChIInChI=1S/C21H36O6/c22-18(6-1-4-16-10-12-20(24)26-14-16)8-3-9-19(23)7-2-5-17-11-13-21(25)27-15-17/h16-19,22-23H,1-15H2
InChIKeyCDHWMLXXACIYML-UHFFFAOYSA-N
XLogP3.13
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one?
The IUPAC name of 5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one (CID 59659634) is 5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one.
What is the SMILES notation for 5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one?
The canonical SMILES for 5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one is O=C1CCC(CCCC(O)CCCC(O)CCCC2CCC(=O)OC2)CO1.
What is the InChIKey of 5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one?
The InChIKey is CDHWMLXXACIYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c22-18(6-1-4-16-10-12-20(24)26-14-16)8-3-9-19(23)7-2-5-17-11-13-21(25)27-15-17/h16-19,22-23H,1-15H2.
What are the key properties of 5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one?
5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one has a molecular weight of 384.51 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,8-dihydroxy-11-(6-oxooxan-3-yl)undecyl]oxan-2-one is sourced from PubChem (CID 59659634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).