(3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C23H16O6 — CID 7861643

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C23H16O6/c24-21-11-15(22-16-6-2-1-5-14(16)9-10-19(22)29-21)12-27-23(25)20-13-26-17-7-3-4-8-18(17)28-20/h1-11,20H,12-13H2/t20-/m0/s1
InChIKeyUPYOKXQLAORIMN-FQEVSTJZSA-N
MW388.38 g/mol
LogP3.83
Rot. Bonds3

About (3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

(3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7861643) has the molecular formula C23H16O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID7861643
Molecular FormulaC23H16O6
Molecular Weight388.38 g/mol
Exact Mass388.09
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C23H16O6/c24-21-11-15(22-16-6-2-1-5-14(16)9-10-19(22)29-21)12-27-23(25)20-13-26-17-7-3-4-8-18(17)28-20/h1-11,20H,12-13H2/t20-/m0/s1
InChIKeyUPYOKXQLAORIMN-FQEVSTJZSA-N
XLogP3.83
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 5140670
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1,3-benzoxazol-2-ylmethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 40764063
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate
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[3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxymethyl]phenyl]methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2107092
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614679
(3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate
CID 7722908
(3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate
CID 2550404
(3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7394600
(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7861643) is (3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(OCc1cc(=O)oc2ccc3ccccc3c12)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is UPYOKXQLAORIMN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H16O6/c24-21-11-15(22-16-6-2-1-5-14(16)9-10-19(22)29-21)12-27-23(25)20-13-26-17-7-3-4-8-18(17)28-20/h1-11,20H,12-13H2/t20-/m0/s1.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
(3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 388.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7861643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).