methyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate

C19H18O5 — CID 10663875

IUPACmethyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1OC(C)=O)OC(C)(C)C=C2
InChIInChI=1S/C19H18O5/c1-11(20)23-17-13-8-6-5-7-12(13)16-14(15(17)18(21)22-4)9-10-19(2,3)24-16/h5-10H,1-4H3
InChIKeyCAJUOEHGLGBBGH-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.74
Rot. Bonds2

About methyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate

methyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate (PubChem CID 10663875) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
PubChem CID10663875
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Namemethyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1OC(C)=O)OC(C)(C)C=C2
InChIInChI=1S/C19H18O5/c1-11(20)23-17-13-8-6-5-7-12(13)16-14(15(17)18(21)22-4)9-10-19(2,3)24-16/h5-10H,1-4H3
InChIKeyCAJUOEHGLGBBGH-UHFFFAOYSA-N
XLogP3.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-Methoxy-2-naphthoic acid
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Methyl 3-Methoxy-2-naphthoate
CID 296952
Phenyl 2-hydroxy-3-naphthoate
CID 81680

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate (CID 10663875) is methyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate is COC(=O)c1c2c(c3ccccc3c1OC(C)=O)OC(C)(C)C=C2.
What is the InChIKey of methyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate?
The InChIKey is CAJUOEHGLGBBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-11(20)23-17-13-8-6-5-7-12(13)16-14(15(17)18(21)22-4)9-10-19(2,3)24-16/h5-10H,1-4H3.
What are the key properties of methyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate?
methyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyloxy-2,2-dimethylbenzo[h]chromene-5-carboxylate is sourced from PubChem (CID 10663875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).