(2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol

C11H16O2 — CID 132571658

IUPAC(2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol
SMILESC=C/C=C/C=C/[C@@H]1O[C@H](C)C[C@@H]1O
InChIInChI=1S/C11H16O2/c1-3-4-5-6-7-11-10(12)8-9(2)13-11/h3-7,9-12H,1,8H2,2H3/b5-4+,7-6+/t9-,10+,11+/m1/s1
InChIKeyXJOZSWBFUXEXNS-HSKYSHELSA-N
MW180.25 g/mol
LogP1.82
Rot. Bonds3

About (2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol

(2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol (PubChem CID 132571658) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol
PubChem CID132571658
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol
SMILESC=C/C=C/C=C/[C@@H]1O[C@H](C)C[C@@H]1O
InChIInChI=1S/C11H16O2/c1-3-4-5-6-7-11-10(12)8-9(2)13-11/h3-7,9-12H,1,8H2,2H3/b5-4+,7-6+/t9-,10+,11+/m1/s1
InChIKeyXJOZSWBFUXEXNS-HSKYSHELSA-N
XLogP1.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol?
The IUPAC name of (2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol (CID 132571658) is (2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol.
What is the SMILES notation for (2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol?
The canonical SMILES for (2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol is C=C/C=C/C=C/[C@@H]1O[C@H](C)C[C@@H]1O.
What is the InChIKey of (2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol?
The InChIKey is XJOZSWBFUXEXNS-HSKYSHELSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-4-5-6-7-11-10(12)8-9(2)13-11/h3-7,9-12H,1,8H2,2H3/b5-4+,7-6+/t9-,10+,11+/m1/s1.
What are the key properties of (2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol?
(2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol has a molecular weight of 180.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol is sourced from PubChem (CID 132571658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).