2-[[(2S,3S,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol

C23H32O5 — CID 86765267

IUPAC2-[[(2S,3S,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol
SMILESC/C=C/C=C/C=C1\[C@H](OC)O[C@](C)(OC)[C@H]1OCc1c(O)cccc1CCC
InChIInChI=1S/C23H32O5/c1-6-8-9-10-14-18-21(23(3,26-5)28-22(18)25-4)27-16-19-17(12-7-2)13-11-15-20(19)24/h6,8-11,13-15,21-22,24H,7,12,16H2,1-5H3/b8-6+,10-9+,18-14-/t21-,22+,23-/m0/s1
InChIKeyAUBCKIXAYUWPAW-LIWBEVGCSA-N
MW388.50 g/mol
LogP4.65
Rot. Bonds9

About 2-[[(2S,3S,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol

2-[[(2S,3S,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol (PubChem CID 86765267) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-[[(2S,3S,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol.

Molecular Properties

Compound Name2-[[(2S,3S,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol
PubChem CID86765267
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name2-[[(2S,3S,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol
SMILESC/C=C/C=C/C=C1\[C@H](OC)O[C@](C)(OC)[C@H]1OCc1c(O)cccc1CCC
InChIInChI=1S/C23H32O5/c1-6-8-9-10-14-18-21(23(3,26-5)28-22(18)25-4)27-16-19-17(12-7-2)13-11-15-20(19)24/h6,8-11,13-15,21-22,24H,7,12,16H2,1-5H3/b8-6+,10-9+,18-14-/t21-,22+,23-/m0/s1
InChIKeyAUBCKIXAYUWPAW-LIWBEVGCSA-N
XLogP4.65
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol?
The IUPAC name of 2-[[(2S,3S,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol (CID 86765267) is 2-[[(2S,3S,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol.
What is the SMILES notation for 2-[[(2S,3S,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol?
The canonical SMILES for 2-[[(2S,3S,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol is C/C=C/C=C/C=C1\[C@H](OC)O[C@](C)(OC)[C@H]1OCc1c(O)cccc1CCC.
What is the InChIKey of 2-[[(2S,3S,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol?
The InChIKey is AUBCKIXAYUWPAW-LIWBEVGCSA-N. The full InChI is InChI=1S/C23H32O5/c1-6-8-9-10-14-18-21(23(3,26-5)28-22(18)25-4)27-16-19-17(12-7-2)13-11-15-20(19)24/h6,8-11,13-15,21-22,24H,7,12,16H2,1-5H3/b8-6+,10-9+,18-14-/t21-,22+,23-/m0/s1.
What are the key properties of 2-[[(2S,3S,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol?
2-[[(2S,3S,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol has a molecular weight of 388.50 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol is sourced from PubChem (CID 86765267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).