(2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane

C18H30O2 — CID 130470454

IUPAC(2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane
SMILESC=C/C=C(\C)CC[C@H]1CC(OC)O[C@@H]1/C=C(\C)CCC
InChIInChI=1S/C18H30O2/c1-6-8-14(3)10-11-16-13-18(19-5)20-17(16)12-15(4)9-7-2/h6,8,12,16-18H,1,7,9-11,13H2,2-5H3/b14-8+,15-12+/t16-,17+,18?/m0/s1
InChIKeyZFUPMPZCEILTNO-QGVAXIBGSA-N
MW278.44 g/mol
LogP5.02
Rot. Bonds8

About (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane

(2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane (PubChem CID 130470454) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane.

Molecular Properties

Compound Name(2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane
PubChem CID130470454
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane
SMILESC=C/C=C(\C)CC[C@H]1CC(OC)O[C@@H]1/C=C(\C)CCC
InChIInChI=1S/C18H30O2/c1-6-8-14(3)10-11-16-13-18(19-5)20-17(16)12-15(4)9-7-2/h6,8,12,16-18H,1,7,9-11,13H2,2-5H3/b14-8+,15-12+/t16-,17+,18?/m0/s1
InChIKeyZFUPMPZCEILTNO-QGVAXIBGSA-N
XLogP5.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane?
The IUPAC name of (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane (CID 130470454) is (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane.
What is the SMILES notation for (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane?
The canonical SMILES for (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane is C=C/C=C(\C)CC[C@H]1CC(OC)O[C@@H]1/C=C(\C)CCC.
What is the InChIKey of (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane?
The InChIKey is ZFUPMPZCEILTNO-QGVAXIBGSA-N. The full InChI is InChI=1S/C18H30O2/c1-6-8-14(3)10-11-16-13-18(19-5)20-17(16)12-15(4)9-7-2/h6,8,12,16-18H,1,7,9-11,13H2,2-5H3/b14-8+,15-12+/t16-,17+,18?/m0/s1.
What are the key properties of (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane?
(2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane has a molecular weight of 278.44 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-methoxy-3-[(3E)-3-methylhexa-3,5-dienyl]-2-[(E)-2-methylpent-1-enyl]oxolane is sourced from PubChem (CID 130470454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).