ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate

C17H18O4 — CID 101396436

IUPACethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate
SMILESCCOC(=O)[C@@]12C(=O)Oc3ccccc3[C@@H]1CC=C[C@@H]2C
InChIInChI=1S/C17H18O4/c1-3-20-15(18)17-11(2)7-6-9-13(17)12-8-4-5-10-14(12)21-16(17)19/h4-8,10-11,13H,3,9H2,1-2H3/t11-,13-,17-/m0/s1
InChIKeyYSGJDWDGNBENHL-BNLOLNQZSA-N
MW286.33 g/mol
LogP2.83
Rot. Bonds2

About ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate

ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate (PubChem CID 101396436) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate.

Molecular Properties

Compound Nameethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate
PubChem CID101396436
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Nameethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate
SMILESCCOC(=O)[C@@]12C(=O)Oc3ccccc3[C@@H]1CC=C[C@@H]2C
InChIInChI=1S/C17H18O4/c1-3-20-15(18)17-11(2)7-6-9-13(17)12-8-4-5-10-14(12)21-16(17)19/h4-8,10-11,13H,3,9H2,1-2H3/t11-,13-,17-/m0/s1
InChIKeyYSGJDWDGNBENHL-BNLOLNQZSA-N
XLogP2.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 101167578
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ethyl 4H-chromene-4-carboxylate
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ethyl 5-oxo-6aH-[1]benzofuro[3,2-c]isochromene-11a-carboxylate
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(6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid
CID 11507325
ethyl 3-methyl-4-(propylamino)-2,3-dihydrochromene-4-carboxylate
CID 104524486
ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 134923745
ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
CID 12676138
diethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate?
The IUPAC name of ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate (CID 101396436) is ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate.
What is the SMILES notation for ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate?
The canonical SMILES for ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate is CCOC(=O)[C@@]12C(=O)Oc3ccccc3[C@@H]1CC=C[C@@H]2C.
What is the InChIKey of ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate?
The InChIKey is YSGJDWDGNBENHL-BNLOLNQZSA-N. The full InChI is InChI=1S/C17H18O4/c1-3-20-15(18)17-11(2)7-6-9-13(17)12-8-4-5-10-14(12)21-16(17)19/h4-8,10-11,13H,3,9H2,1-2H3/t11-,13-,17-/m0/s1.
What are the key properties of ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate?
ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate is sourced from PubChem (CID 101396436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).