methyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate

C19H18O4 — CID 139092044

IUPACmethyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate
SMILESCOC(=O)C1=C2CCCC[C@H]2c2c(c(=O)oc3ccccc23)C1
InChIInChI=1S/C19H18O4/c1-22-18(20)14-10-15-17(12-7-3-2-6-11(12)14)13-8-4-5-9-16(13)23-19(15)21/h4-5,8-9,12H,2-3,6-7,10H2,1H3/t12-/m1/s1
InChIKeyXZKORLQFOFNWIM-GFCCVEGCSA-N
MW310.35 g/mol
LogP3.48
Rot. Bonds1

About methyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate

methyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate (PubChem CID 139092044) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate.

Molecular Properties

Compound Namemethyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate
PubChem CID139092044
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Namemethyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate
SMILESCOC(=O)C1=C2CCCC[C@H]2c2c(c(=O)oc3ccccc23)C1
InChIInChI=1S/C19H18O4/c1-22-18(20)14-10-15-17(12-7-3-2-6-11(12)14)13-8-4-5-9-16(13)23-19(15)21/h4-5,8-9,12H,2-3,6-7,10H2,1H3/t12-/m1/s1
InChIKeyXZKORLQFOFNWIM-GFCCVEGCSA-N
XLogP3.48
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate with MolForge

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Related Compounds

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CID 11195874
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4-hydroxy-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
CID 54750304
methyl dibenzofuran-2-carboxylate
CID 3702628
methyl 9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
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CID 141108522
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
methyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate
CID 56654956
methyl (2R,3R)-3-[5-(4-methoxycarbonylphenyl)furan-2-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544385
1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea
CID 35397241
dimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate
CID 96544306
methyl 1-(oxolan-2-yl)indole-3-carboxylate
CID 122385558

Frequently Asked Questions

What is the IUPAC name of methyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate?
The IUPAC name of methyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate (CID 139092044) is methyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate.
What is the SMILES notation for methyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate?
The canonical SMILES for methyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate is COC(=O)C1=C2CCCC[C@H]2c2c(c(=O)oc3ccccc23)C1.
What is the InChIKey of methyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate?
The InChIKey is XZKORLQFOFNWIM-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18O4/c1-22-18(20)14-10-15-17(12-7-3-2-6-11(12)14)13-8-4-5-9-16(13)23-19(15)21/h4-5,8-9,12H,2-3,6-7,10H2,1H3/t12-/m1/s1.
What are the key properties of methyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate?
methyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12aR)-6-oxo-7,9,10,11,12,12a-hexahydronaphtho[2,1-c]chromene-8-carboxylate is sourced from PubChem (CID 139092044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).