3-[3,6-dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one

C18H30O6 — CID 59659642

IUPAC3-[3,6-dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one
SMILESO=C1OCCCC1CCC(O)CCC(O)CCC1CCCOC1=O
InChIInChI=1S/C18H30O6/c19-15(7-5-13-3-1-11-23-17(13)21)9-10-16(20)8-6-14-4-2-12-24-18(14)22/h13-16,19-20H,1-12H2
InChIKeyKINIWMKVWDVVCV-UHFFFAOYSA-N
MW342.43 g/mol
LogP1.96
Rot. Bonds9

About 3-[3,6-dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one

3-[3,6-dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one (PubChem CID 59659642) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is 3-[3,6-dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one.

Molecular Properties

Compound Name3-[3,6-dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one
PubChem CID59659642
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name3-[3,6-dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one
SMILESO=C1OCCCC1CCC(O)CCC(O)CCC1CCCOC1=O
InChIInChI=1S/C18H30O6/c19-15(7-5-13-3-1-11-23-17(13)21)9-10-16(20)8-6-14-4-2-12-24-18(14)22/h13-16,19-20H,1-12H2
InChIKeyKINIWMKVWDVVCV-UHFFFAOYSA-N
XLogP1.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3,6-dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one?
The IUPAC name of 3-[3,6-dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one (CID 59659642) is 3-[3,6-dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one.
What is the SMILES notation for 3-[3,6-dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one?
The canonical SMILES for 3-[3,6-dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one is O=C1OCCCC1CCC(O)CCC(O)CCC1CCCOC1=O.
What is the InChIKey of 3-[3,6-dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one?
The InChIKey is KINIWMKVWDVVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c19-15(7-5-13-3-1-11-23-17(13)21)9-10-16(20)8-6-14-4-2-12-24-18(14)22/h13-16,19-20H,1-12H2.
What are the key properties of 3-[3,6-dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one?
3-[3,6-dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one has a molecular weight of 342.43 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6-dihydroxy-8-(2-oxooxan-3-yl)octyl]oxan-2-one is sourced from PubChem (CID 59659642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).