ethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate

C24H32O4 — CID 163677964

IUPACethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate
SMILESC=COC(=O)c1cc(O)c(O)c(CC2(C)C(C)CCC3(C)C(C)=CCCC32)c1
InChIInChI=1S/C24H32O4/c1-6-28-22(27)17-12-18(21(26)19(25)13-17)14-24(5)16(3)10-11-23(4)15(2)8-7-9-20(23)24/h6,8,12-13,16,20,25-26H,1,7,9-11,14H2,2-5H3
InChIKeyJIIXOKQOXFYICT-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.74
Rot. Bonds4

About ethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate

ethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate (PubChem CID 163677964) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is ethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate.

Molecular Properties

Compound Nameethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate
PubChem CID163677964
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Nameethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate
SMILESC=COC(=O)c1cc(O)c(O)c(CC2(C)C(C)CCC3(C)C(C)=CCCC32)c1
InChIInChI=1S/C24H32O4/c1-6-28-22(27)17-12-18(21(26)19(25)13-17)14-24(5)16(3)10-11-23(4)15(2)8-7-9-20(23)24/h6,8,12-13,16,20,25-26H,1,7,9-11,14H2,2-5H3
InChIKeyJIIXOKQOXFYICT-UHFFFAOYSA-N
XLogP5.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate?
The IUPAC name of ethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate (CID 163677964) is ethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate.
What is the SMILES notation for ethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate?
The canonical SMILES for ethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate is C=COC(=O)c1cc(O)c(O)c(CC2(C)C(C)CCC3(C)C(C)=CCCC32)c1.
What is the InChIKey of ethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate?
The InChIKey is JIIXOKQOXFYICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4/c1-6-28-22(27)17-12-18(21(26)19(25)13-17)14-24(5)16(3)10-11-23(4)15(2)8-7-9-20(23)24/h6,8,12-13,16,20,25-26H,1,7,9-11,14H2,2-5H3.
What are the key properties of ethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate?
ethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate has a molecular weight of 384.52 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate is sourced from PubChem (CID 163677964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).