(2R,4R,6R)-6-(8,12-dihydroxytrideca-2,4,6-trienyl)oxane-2,4-diol

C18H30O5 — CID 170989950

IUPAC(2R,4R,6R)-6-(8,12-dihydroxytrideca-2,4,6-trienyl)oxane-2,4-diol
SMILESCC(O)CCCC(O)C=CC=CC=CC[C@@H]1C[C@@H](O)C[C@H](O)O1
InChIInChI=1S/C18H30O5/c1-14(19)8-7-10-15(20)9-5-3-2-4-6-11-17-12-16(21)13-18(22)23-17/h2-6,9,14-22H,7-8,10-13H2,1H3/t14?,15?,16-,17-,18-/m1/s1
InChIKeyNSTVAYQLVIAGAV-NHHFINERSA-N
MW326.43 g/mol
LogP1.82
Rot. Bonds9

About (2R,4R,6R)-6-(8,12-dihydroxytrideca-2,4,6-trienyl)oxane-2,4-diol

(2R,4R,6R)-6-(8,12-dihydroxytrideca-2,4,6-trienyl)oxane-2,4-diol (PubChem CID 170989950) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (2R,4R,6R)-6-(8,12-dihydroxytrideca-2,4,6-trienyl)oxane-2,4-diol.

Molecular Properties

Compound Name(2R,4R,6R)-6-(8,12-dihydroxytrideca-2,4,6-trienyl)oxane-2,4-diol
PubChem CID170989950
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(2R,4R,6R)-6-(8,12-dihydroxytrideca-2,4,6-trienyl)oxane-2,4-diol
SMILESCC(O)CCCC(O)C=CC=CC=CC[C@@H]1C[C@@H](O)C[C@H](O)O1
InChIInChI=1S/C18H30O5/c1-14(19)8-7-10-15(20)9-5-3-2-4-6-11-17-12-16(21)13-18(22)23-17/h2-6,9,14-22H,7-8,10-13H2,1H3/t14?,15?,16-,17-,18-/m1/s1
InChIKeyNSTVAYQLVIAGAV-NHHFINERSA-N
XLogP1.82
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R)-6-(8,12-dihydroxytrideca-2,4,6-trienyl)oxane-2,4-diol?
The IUPAC name of (2R,4R,6R)-6-(8,12-dihydroxytrideca-2,4,6-trienyl)oxane-2,4-diol (CID 170989950) is (2R,4R,6R)-6-(8,12-dihydroxytrideca-2,4,6-trienyl)oxane-2,4-diol.
What is the SMILES notation for (2R,4R,6R)-6-(8,12-dihydroxytrideca-2,4,6-trienyl)oxane-2,4-diol?
The canonical SMILES for (2R,4R,6R)-6-(8,12-dihydroxytrideca-2,4,6-trienyl)oxane-2,4-diol is CC(O)CCCC(O)C=CC=CC=CC[C@@H]1C[C@@H](O)C[C@H](O)O1.
What is the InChIKey of (2R,4R,6R)-6-(8,12-dihydroxytrideca-2,4,6-trienyl)oxane-2,4-diol?
The InChIKey is NSTVAYQLVIAGAV-NHHFINERSA-N. The full InChI is InChI=1S/C18H30O5/c1-14(19)8-7-10-15(20)9-5-3-2-4-6-11-17-12-16(21)13-18(22)23-17/h2-6,9,14-22H,7-8,10-13H2,1H3/t14?,15?,16-,17-,18-/m1/s1.
What are the key properties of (2R,4R,6R)-6-(8,12-dihydroxytrideca-2,4,6-trienyl)oxane-2,4-diol?
(2R,4R,6R)-6-(8,12-dihydroxytrideca-2,4,6-trienyl)oxane-2,4-diol has a molecular weight of 326.43 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R)-6-(8,12-dihydroxytrideca-2,4,6-trienyl)oxane-2,4-diol is sourced from PubChem (CID 170989950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).