(2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol

C25H42O5 — CID 134982262

IUPAC(2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol
SMILESC/C=C/C=C\C=C/[C@H](O)C[C@H](CC[C@H](C)C1O[C@@H](OC)C=C[C@@H]1C)OC(C)OCC
InChIInChI=1S/C25H42O5/c1-7-9-10-11-12-13-22(26)18-23(29-21(5)28-8-2)16-14-19(3)25-20(4)15-17-24(27-6)30-25/h7,9-13,15,17,19-26H,8,14,16,18H2,1-6H3/b9-7+,11-10-,13-12-/t19-,20-,21?,22-,23-,24+,25?/m0/s1
InChIKeyDUHSDWFVLYGOMJ-NTVWZULSSA-N
MW422.61 g/mol
LogP5.17
Rot. Bonds14

About (2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol

(2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol (PubChem CID 134982262) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is (2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol.

Molecular Properties

Compound Name(2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol
PubChem CID134982262
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name(2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol
SMILESC/C=C/C=C\C=C/[C@H](O)C[C@H](CC[C@H](C)C1O[C@@H](OC)C=C[C@@H]1C)OC(C)OCC
InChIInChI=1S/C25H42O5/c1-7-9-10-11-12-13-22(26)18-23(29-21(5)28-8-2)16-14-19(3)25-20(4)15-17-24(27-6)30-25/h7,9-13,15,17,19-26H,8,14,16,18H2,1-6H3/b9-7+,11-10-,13-12-/t19-,20-,21?,22-,23-,24+,25?/m0/s1
InChIKeyDUHSDWFVLYGOMJ-NTVWZULSSA-N
XLogP5.17
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol?
The IUPAC name of (2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol (CID 134982262) is (2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol.
What is the SMILES notation for (2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol?
The canonical SMILES for (2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol is C/C=C/C=C\C=C/[C@H](O)C[C@H](CC[C@H](C)C1O[C@@H](OC)C=C[C@@H]1C)OC(C)OCC.
What is the InChIKey of (2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol?
The InChIKey is DUHSDWFVLYGOMJ-NTVWZULSSA-N. The full InChI is InChI=1S/C25H42O5/c1-7-9-10-11-12-13-22(26)18-23(29-21(5)28-8-2)16-14-19(3)25-20(4)15-17-24(27-6)30-25/h7,9-13,15,17,19-26H,8,14,16,18H2,1-6H3/b9-7+,11-10-,13-12-/t19-,20-,21?,22-,23-,24+,25?/m0/s1.
What are the key properties of (2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol?
(2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol has a molecular weight of 422.61 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol is sourced from PubChem (CID 134982262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).