(4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate

C22H26O3 — CID 45256473

IUPAC(4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)Oc1ccc(C)cc1)[C@H]1CCC(C)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C22H26O3/c1-13-5-9-18(10-6-13)25-22(24)15(3)17-8-7-14(2)19-12-21(23)16(4)20(19)11-17/h5-6,9-10,14,17,19H,3,7-8,11-12H2,1-2,4H3/t14?,17-,19-/m0/s1
InChIKeyDFUUXMAQGPDSOL-WGAGKFISSA-N
MW338.45 g/mol
LogP4.80
Rot. Bonds3

About (4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate

(4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate (PubChem CID 45256473) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate.

Molecular Properties

Compound Name(4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
PubChem CID45256473
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)Oc1ccc(C)cc1)[C@H]1CCC(C)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C22H26O3/c1-13-5-9-18(10-6-13)25-22(24)15(3)17-8-7-14(2)19-12-21(23)16(4)20(19)11-17/h5-6,9-10,14,17,19H,3,7-8,11-12H2,1-2,4H3/t14?,17-,19-/m0/s1
InChIKeyDFUUXMAQGPDSOL-WGAGKFISSA-N
XLogP4.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 169409673
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
(4-methylphenyl) 4-(silylmethyl)cyclohexane-1-carboxylate
CID 123331148
(4-methylphenyl) hydrogen carbonate
CID 19016637
ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 54498488
[4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate
CID 54254635
[4-[4-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexyl]phenyl] 2-methylprop-2-enoate
CID 174634328
(4-methylphenyl) acetate;zinc
CID 159589232
(4-methylphenyl) 1-(4-methylphenyl)piperidine-4-carboxylate
CID 139337231
2-O-(2-methylphenyl) 1-O-(4-methylphenyl) oxalate
CID 174691323
bis(4-methylphenyl) carbonate;ethane
CID 145416039
1-methoxy-4-[1-[4-(4-methylphenyl)cyclohexyl]ethenoxy]benzene
CID 142319320

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The IUPAC name of (4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate (CID 45256473) is (4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate.
What is the SMILES notation for (4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The canonical SMILES for (4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate is C=C(C(=O)Oc1ccc(C)cc1)[C@H]1CCC(C)[C@@H]2CC(=O)C(C)=C2C1.
What is the InChIKey of (4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The InChIKey is DFUUXMAQGPDSOL-WGAGKFISSA-N. The full InChI is InChI=1S/C22H26O3/c1-13-5-9-18(10-6-13)25-22(24)15(3)17-8-7-14(2)19-12-21(23)16(4)20(19)11-17/h5-6,9-10,14,17,19H,3,7-8,11-12H2,1-2,4H3/t14?,17-,19-/m0/s1.
What are the key properties of (4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
(4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate has a molecular weight of 338.45 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate is sourced from PubChem (CID 45256473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).