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

C26H34O4 — CID 10597702

IUPACmethyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2
InChIInChI=1S/C26H34O4/c1-7-8-9-10-13-25(2,3)18-15-21(27)23-19-14-17(24(28)29-6)11-12-20(19)26(4,5)30-22(23)16-18/h11-12,14-16,27H,7-10,13H2,1-6H3
InChIKeyWLHJLEXNCPIFTG-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.72
Rot. Bonds7

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

methyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate (PubChem CID 10597702) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is methyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate
PubChem CID10597702
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Namemethyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2
InChIInChI=1S/C26H34O4/c1-7-8-9-10-13-25(2,3)18-15-21(27)23-19-14-17(24(28)29-6)11-12-20(19)26(4,5)30-22(23)16-18/h11-12,14-16,27H,7-10,13H2,1-6H3
InChIKeyWLHJLEXNCPIFTG-UHFFFAOYSA-N
XLogP6.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one
CID 12895760
methyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate
CID 15000089
methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate
CID 155575258
methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 10615590
3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol
CID 155568163
3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid
CID 90001613
methyl 3-(hexylamino)-4-methylbenzoate
CID 43228580
methyl N-[[3-hydroxy-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)phenoxy]methyl]-N-phenylcarbamate
CID 155461308
(6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 70590818
N-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide
CID 70609402
7,7-dimethyl-3-(2-methyloctan-2-yl)-6,8,9,9a-tetrahydro-5aH-dibenzofuran-1-ol
CID 57434781
ethane;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 142318370

Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate?
The IUPAC name of methyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate (CID 10597702) is methyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate?
The canonical SMILES for methyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2.
What is the InChIKey of methyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate?
The InChIKey is WLHJLEXNCPIFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-7-8-9-10-13-25(2,3)18-15-21(27)23-19-14-17(24(28)29-6)11-12-20(19)26(4,5)30-22(23)16-18/h11-12,14-16,27H,7-10,13H2,1-6H3.
What are the key properties of methyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate?
methyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate has a molecular weight of 410.55 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate is sourced from PubChem (CID 10597702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).