methyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate

C27H36O4 — CID 10812269

IUPACmethyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate
SMILESCCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2
InChIInChI=1S/C27H36O4/c1-8-9-10-11-14-26(2,3)19-16-22(29-6)24-20-15-18(25(28)30-7)12-13-21(20)27(4,5)31-23(24)17-19/h12-13,15-17H,8-11,14H2,1-7H3
InChIKeyBGEQLQHMNLYKKS-UHFFFAOYSA-N
MW424.58 g/mol
LogP7.02
Rot. Bonds8

About methyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate

methyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate (PubChem CID 10812269) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is methyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate.

Molecular Properties

Compound Namemethyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate
PubChem CID10812269
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Namemethyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate
SMILESCCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2
InChIInChI=1S/C27H36O4/c1-8-9-10-11-14-26(2,3)19-16-22(29-6)24-20-15-18(25(28)30-7)12-13-21(20)27(4,5)31-23(24)17-19/h12-13,15-17H,8-11,14H2,1-7H3
InChIKeyBGEQLQHMNLYKKS-UHFFFAOYSA-N
XLogP7.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate?
The IUPAC name of methyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate (CID 10812269) is methyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate.
What is the SMILES notation for methyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate?
The canonical SMILES for methyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate is CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2.
What is the InChIKey of methyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate?
The InChIKey is BGEQLQHMNLYKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-8-9-10-11-14-26(2,3)19-16-22(29-6)24-20-15-18(25(28)30-7)12-13-21(20)27(4,5)31-23(24)17-19/h12-13,15-17H,8-11,14H2,1-7H3.
What are the key properties of methyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate?
methyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate has a molecular weight of 424.58 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methoxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate is sourced from PubChem (CID 10812269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).