methyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate

C17H22O4 — CID 11077132

IUPACmethyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)C3=CC(=O)OCC3=CC[C@@H]12
InChIInChI=1S/C17H22O4/c1-16-7-4-8-17(2,15(19)20-3)13(16)6-5-11-10-21-14(18)9-12(11)16/h5,9,13H,4,6-8,10H2,1-3H3/t13-,16-,17+/m1/s1
InChIKeyXFNUWBUOHKXGNP-XYPHTWIQSA-N
MW290.36 g/mol
LogP2.79
Rot. Bonds1

About methyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate

methyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate (PubChem CID 11077132) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate
PubChem CID11077132
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)C3=CC(=O)OCC3=CC[C@@H]12
InChIInChI=1S/C17H22O4/c1-16-7-4-8-17(2,15(19)20-3)13(16)6-5-11-10-21-14(18)9-12(11)16/h5,9,13H,4,6-8,10H2,1-3H3/t13-,16-,17+/m1/s1
InChIKeyXFNUWBUOHKXGNP-XYPHTWIQSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate?
The IUPAC name of methyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate (CID 11077132) is methyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate.
What is the SMILES notation for methyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate is COC(=O)[C@@]1(C)CCC[C@]2(C)C3=CC(=O)OCC3=CC[C@@H]12.
What is the InChIKey of methyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate?
The InChIKey is XFNUWBUOHKXGNP-XYPHTWIQSA-N. The full InChI is InChI=1S/C17H22O4/c1-16-7-4-8-17(2,15(19)20-3)13(16)6-5-11-10-21-14(18)9-12(11)16/h5,9,13H,4,6-8,10H2,1-3H3/t13-,16-,17+/m1/s1.
What are the key properties of methyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate?
methyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 11077132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).