1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol

C19H22O4 — CID 87741549

IUPAC1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol
SMILESCC1=CC2(OCCO2)c2ccccc2C1(O)/C=C/C(C)=C/CO
InChIInChI=1S/C19H22O4/c1-14(8-10-20)7-9-18(21)15(2)13-19(22-11-12-23-19)17-6-4-3-5-16(17)18/h3-9,13,20-21H,10-12H2,1-2H3/b9-7+,14-8+
InChIKeyXGDMSMBVOOLCBK-AITIXOJYSA-N
MW314.38 g/mol
LogP2.53
Rot. Bonds3

About 1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol

1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol (PubChem CID 87741549) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol.

Molecular Properties

Compound Name1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol
PubChem CID87741549
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol
SMILESCC1=CC2(OCCO2)c2ccccc2C1(O)/C=C/C(C)=C/CO
InChIInChI=1S/C19H22O4/c1-14(8-10-20)7-9-18(21)15(2)13-19(22-11-12-23-19)17-6-4-3-5-16(17)18/h3-9,13,20-21H,10-12H2,1-2H3/b9-7+,14-8+
InChIKeyXGDMSMBVOOLCBK-AITIXOJYSA-N
XLogP2.53
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol?
The IUPAC name of 1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol (CID 87741549) is 1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol.
What is the SMILES notation for 1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol?
The canonical SMILES for 1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol is CC1=CC2(OCCO2)c2ccccc2C1(O)/C=C/C(C)=C/CO.
What is the InChIKey of 1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol?
The InChIKey is XGDMSMBVOOLCBK-AITIXOJYSA-N. The full InChI is InChI=1S/C19H22O4/c1-14(8-10-20)7-9-18(21)15(2)13-19(22-11-12-23-19)17-6-4-3-5-16(17)18/h3-9,13,20-21H,10-12H2,1-2H3/b9-7+,14-8+.
What are the key properties of 1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol?
1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol has a molecular weight of 314.38 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol is sourced from PubChem (CID 87741549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).