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

C26H44O5 — CID 134939988

IUPAC(2S,5S,6S,7S,8Z,10Z,12E)-5-(2-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-ol
SMILESC/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@@H]1O[C@@H](OC)C=C[C@@H]1C)OCCOCC
InChIInChI=1S/C26H44O5/c1-7-9-10-11-12-13-23(27)22(5)24(30-19-18-29-8-2)16-14-20(3)26-21(4)15-17-25(28-6)31-26/h7,9-13,15,17,20-27H,8,14,16,18-19H2,1-6H3/b9-7+,11-10-,13-12-/t20-,21-,22-,23-,24-,25+,26-/m0/s1
InChIKeyIIJVZXIJNFHERS-QCBRYHOZSA-N
MW436.63 g/mol
LogP5.07
Rot. Bonds15

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

(2S,5S,6S,7S,8Z,10Z,12E)-5-(2-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-ol (PubChem CID 134939988) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is (2S,5S,6S,7S,8Z,10Z,12E)-5-(2-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-ol.

Molecular Properties

Compound Name(2S,5S,6S,7S,8Z,10Z,12E)-5-(2-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-ol
PubChem CID134939988
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name(2S,5S,6S,7S,8Z,10Z,12E)-5-(2-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-ol
SMILESC/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@@H]1O[C@@H](OC)C=C[C@@H]1C)OCCOCC
InChIInChI=1S/C26H44O5/c1-7-9-10-11-12-13-23(27)22(5)24(30-19-18-29-8-2)16-14-20(3)26-21(4)15-17-25(28-6)31-26/h7,9-13,15,17,20-27H,8,14,16,18-19H2,1-6H3/b9-7+,11-10-,13-12-/t20-,21-,22-,23-,24-,25+,26-/m0/s1
InChIKeyIIJVZXIJNFHERS-QCBRYHOZSA-N
XLogP5.07
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S,7S,8Z,10Z,12E)-5-(2-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-ol?
The IUPAC name of (2S,5S,6S,7S,8Z,10Z,12E)-5-(2-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-ol (CID 134939988) is (2S,5S,6S,7S,8Z,10Z,12E)-5-(2-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-ol.
What is the SMILES notation for (2S,5S,6S,7S,8Z,10Z,12E)-5-(2-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-ol?
The canonical SMILES for (2S,5S,6S,7S,8Z,10Z,12E)-5-(2-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-ol is C/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@@H]1O[C@@H](OC)C=C[C@@H]1C)OCCOCC.
What is the InChIKey of (2S,5S,6S,7S,8Z,10Z,12E)-5-(2-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-ol?
The InChIKey is IIJVZXIJNFHERS-QCBRYHOZSA-N. The full InChI is InChI=1S/C26H44O5/c1-7-9-10-11-12-13-23(27)22(5)24(30-19-18-29-8-2)16-14-20(3)26-21(4)15-17-25(28-6)31-26/h7,9-13,15,17,20-27H,8,14,16,18-19H2,1-6H3/b9-7+,11-10-,13-12-/t20-,21-,22-,23-,24-,25+,26-/m0/s1.
What are the key properties of (2S,5S,6S,7S,8Z,10Z,12E)-5-(2-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-ol?
(2S,5S,6S,7S,8Z,10Z,12E)-5-(2-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-ol has a molecular weight of 436.63 g/mol, XLogP of 5.07, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6S,7S,8Z,10Z,12E)-5-(2-ethoxyethoxy)-2-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methyltetradeca-8,10,12-trien-7-ol is sourced from PubChem (CID 134939988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).