2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol

C22H30O4 — CID 86765278

IUPAC2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol
SMILESC/C=C/C=C/C=C1\CO[C@](C)(OC)[C@H]1OCc1c(O)cccc1CCC
InChIInChI=1S/C22H30O4/c1-5-7-8-9-12-18-15-26-22(3,24-4)21(18)25-16-19-17(11-6-2)13-10-14-20(19)23/h5,7-10,12-14,21,23H,6,11,15-16H2,1-4H3/b7-5+,9-8+,18-12+/t21-,22-/m0/s1
InChIKeyCMGDDPIWFSGFBB-VNHIAOPGSA-N
MW358.48 g/mol
LogP4.68
Rot. Bonds8

About 2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol

2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol (PubChem CID 86765278) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol.

Molecular Properties

Compound Name2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol
PubChem CID86765278
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol
SMILESC/C=C/C=C/C=C1\CO[C@](C)(OC)[C@H]1OCc1c(O)cccc1CCC
InChIInChI=1S/C22H30O4/c1-5-7-8-9-12-18-15-26-22(3,24-4)21(18)25-16-19-17(11-6-2)13-10-14-20(19)23/h5,7-10,12-14,21,23H,6,11,15-16H2,1-4H3/b7-5+,9-8+,18-12+/t21-,22-/m0/s1
InChIKeyCMGDDPIWFSGFBB-VNHIAOPGSA-N
XLogP4.68
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol?
The IUPAC name of 2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol (CID 86765278) is 2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol.
What is the SMILES notation for 2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol?
The canonical SMILES for 2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol is C/C=C/C=C/C=C1\CO[C@](C)(OC)[C@H]1OCc1c(O)cccc1CCC.
What is the InChIKey of 2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol?
The InChIKey is CMGDDPIWFSGFBB-VNHIAOPGSA-N. The full InChI is InChI=1S/C22H30O4/c1-5-7-8-9-12-18-15-26-22(3,24-4)21(18)25-16-19-17(11-6-2)13-10-14-20(19)23/h5,7-10,12-14,21,23H,6,11,15-16H2,1-4H3/b7-5+,9-8+,18-12+/t21-,22-/m0/s1.
What are the key properties of 2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol?
2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol has a molecular weight of 358.48 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol is sourced from PubChem (CID 86765278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).