(2S,3R,4S,6R)-6-[(2E,4E,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol

C22H36O3 — CID 10472966

IUPAC(2S,3R,4S,6R)-6-[(2E,4E,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol
SMILESC=CCC/C=C(\C)CC(C)/C=C/C=C/C[C@@H]1C[C@H](O)[C@@H](C)[C@@](C)(O)O1
InChIInChI=1S/C22H36O3/c1-6-7-9-12-17(2)15-18(3)13-10-8-11-14-20-16-21(23)19(4)22(5,24)25-20/h6,8,10-13,18-21,23-24H,1,7,9,14-16H2,2-5H3/b11-8+,13-10+,17-12+/t18?,19-,20-,21+,22+/m1/s1
InChIKeyXQXASYPXMXVQCZ-DSDKXCLFSA-N
MW348.53 g/mol
LogP4.92
Rot. Bonds9

About (2S,3R,4S,6R)-6-[(2E,4E,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol

(2S,3R,4S,6R)-6-[(2E,4E,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol (PubChem CID 10472966) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (2S,3R,4S,6R)-6-[(2E,4E,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,6R)-6-[(2E,4E,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol
PubChem CID10472966
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(2S,3R,4S,6R)-6-[(2E,4E,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol
SMILESC=CCC/C=C(\C)CC(C)/C=C/C=C/C[C@@H]1C[C@H](O)[C@@H](C)[C@@](C)(O)O1
InChIInChI=1S/C22H36O3/c1-6-7-9-12-17(2)15-18(3)13-10-8-11-14-20-16-21(23)19(4)22(5,24)25-20/h6,8,10-13,18-21,23-24H,1,7,9,14-16H2,2-5H3/b11-8+,13-10+,17-12+/t18?,19-,20-,21+,22+/m1/s1
InChIKeyXQXASYPXMXVQCZ-DSDKXCLFSA-N
XLogP4.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6R)-6-[(2E,4E,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol?
The IUPAC name of (2S,3R,4S,6R)-6-[(2E,4E,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol (CID 10472966) is (2S,3R,4S,6R)-6-[(2E,4E,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol.
What is the SMILES notation for (2S,3R,4S,6R)-6-[(2E,4E,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol?
The canonical SMILES for (2S,3R,4S,6R)-6-[(2E,4E,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol is C=CCC/C=C(\C)CC(C)/C=C/C=C/C[C@@H]1C[C@H](O)[C@@H](C)[C@@](C)(O)O1.
What is the InChIKey of (2S,3R,4S,6R)-6-[(2E,4E,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol?
The InChIKey is XQXASYPXMXVQCZ-DSDKXCLFSA-N. The full InChI is InChI=1S/C22H36O3/c1-6-7-9-12-17(2)15-18(3)13-10-8-11-14-20-16-21(23)19(4)22(5,24)25-20/h6,8,10-13,18-21,23-24H,1,7,9,14-16H2,2-5H3/b11-8+,13-10+,17-12+/t18?,19-,20-,21+,22+/m1/s1.
What are the key properties of (2S,3R,4S,6R)-6-[(2E,4E,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol?
(2S,3R,4S,6R)-6-[(2E,4E,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol has a molecular weight of 348.53 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6R)-6-[(2E,4E,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol is sourced from PubChem (CID 10472966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).