(6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one

C20H30O3 — CID 125181291

IUPAC(6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H]1CCCC(=O)O1
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19-16-14-17-20(22)23-19/h3-4,6-7,9-10,12-13,18-19,21H,2,5,8,11,14-17H2,1H3/b4-3-,7-6-,10-9-,13-12-/t18-,19-/m1/s1
InChIKeyHMMBXEDQZSAPEQ-ZGATWMQVSA-N
MW318.46 g/mol
LogP4.64
Rot. Bonds10

About (6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one

(6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one (PubChem CID 125181291) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one.

Molecular Properties

Compound Name(6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one
PubChem CID125181291
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H]1CCCC(=O)O1
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19-16-14-17-20(22)23-19/h3-4,6-7,9-10,12-13,18-19,21H,2,5,8,11,14-17H2,1H3/b4-3-,7-6-,10-9-,13-12-/t18-,19-/m1/s1
InChIKeyHMMBXEDQZSAPEQ-ZGATWMQVSA-N
XLogP4.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one?
The IUPAC name of (6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one (CID 125181291) is (6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one.
What is the SMILES notation for (6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one?
The canonical SMILES for (6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H]1CCCC(=O)O1.
What is the InChIKey of (6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one?
The InChIKey is HMMBXEDQZSAPEQ-ZGATWMQVSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19-16-14-17-20(22)23-19/h3-4,6-7,9-10,12-13,18-19,21H,2,5,8,11,14-17H2,1H3/b4-3-,7-6-,10-9-,13-12-/t18-,19-/m1/s1.
What are the key properties of (6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one?
(6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one has a molecular weight of 318.46 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one is sourced from PubChem (CID 125181291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).