methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate

C34H36O7 — CID 155575258

IUPACmethyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate
SMILESCCCCCc1cc2c(c3c1C(=O)OC(CC(C)=O)(c1ccc(C(=O)OC)cc1)O3)-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C34H36O7/c1-7-8-9-10-23-18-27-29(25-17-20(2)11-16-26(25)33(4,5)39-27)30-28(23)32(37)41-34(40-30,19-21(3)35)24-14-12-22(13-15-24)31(36)38-6/h11-18H,7-10,19H2,1-6H3
InChIKeyGSDIRIPPNDIZMT-UHFFFAOYSA-N
MW556.66 g/mol
LogP7.19
Rot. Bonds8

About methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate

methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate (PubChem CID 155575258) has the molecular formula C34H36O7 and a molecular weight of 556.66 g/mol. Its IUPAC name is methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate
PubChem CID155575258
Molecular FormulaC34H36O7
Molecular Weight556.66 g/mol
Exact Mass556.25
IUPAC Namemethyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate
SMILESCCCCCc1cc2c(c3c1C(=O)OC(CC(C)=O)(c1ccc(C(=O)OC)cc1)O3)-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C34H36O7/c1-7-8-9-10-23-18-27-29(25-17-20(2)11-16-26(25)33(4,5)39-27)30-28(23)32(37)41-34(40-30,19-21(3)35)24-14-12-22(13-15-24)31(36)38-6/h11-18H,7-10,19H2,1-6H3
InChIKeyGSDIRIPPNDIZMT-UHFFFAOYSA-N
XLogP7.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate with MolForge

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Related Compounds

7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
CID 155459084
2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one
CID 91750650
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate
CID 90473109
4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
CID 172869964
1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde
CID 166514105
1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid
CID 155242166
(8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one
CID 155575256
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate
CID 118642883
7-hydroxy-2-methyl-8-(3-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
CID 155459157
methyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate
CID 10597702
6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol
CID 155575166
6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol
CID 155575218

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate?
The IUPAC name of methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate (CID 155575258) is methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate?
The canonical SMILES for methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate is CCCCCc1cc2c(c3c1C(=O)OC(CC(C)=O)(c1ccc(C(=O)OC)cc1)O3)-c1cc(C)ccc1C(C)(C)O2.
What is the InChIKey of methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate?
The InChIKey is GSDIRIPPNDIZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O7/c1-7-8-9-10-23-18-27-29(25-17-20(2)11-16-26(25)33(4,5)39-27)30-28(23)32(37)41-34(40-30,19-21(3)35)24-14-12-22(13-15-24)31(36)38-6/h11-18H,7-10,19H2,1-6H3.
What are the key properties of methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate?
methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate has a molecular weight of 556.66 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate is sourced from PubChem (CID 155575258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).