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

C20H28O4 — CID 15479301

IUPACmethyl (4R,6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4-propan-2-yl-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)C3=CC(=O)O[C@H](C(C)C)C3=CC[C@@H]12
InChIInChI=1S/C20H28O4/c1-12(2)17-13-7-8-15-19(3,14(13)11-16(21)24-17)9-6-10-20(15,4)18(22)23-5/h7,11-12,15,17H,6,8-10H2,1-5H3/t15-,17-,19-,20+/m1/s1
InChIKeyFCETVXGBHNPYHQ-QOJCHSLYSA-N
MW332.44 g/mol
LogP3.81
Rot. Bonds2

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

methyl (4R,6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4-propan-2-yl-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate (PubChem CID 15479301) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl (4R,6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4-propan-2-yl-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4-propan-2-yl-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate
PubChem CID15479301
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namemethyl (4R,6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4-propan-2-yl-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)C3=CC(=O)O[C@H](C(C)C)C3=CC[C@@H]12
InChIInChI=1S/C20H28O4/c1-12(2)17-13-7-8-15-19(3,14(13)11-16(21)24-17)9-6-10-20(15,4)18(22)23-5/h7,11-12,15,17H,6,8-10H2,1-5H3/t15-,17-,19-,20+/m1/s1
InChIKeyFCETVXGBHNPYHQ-QOJCHSLYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4-propan-2-yl-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate?
The IUPAC name of methyl (4R,6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4-propan-2-yl-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate (CID 15479301) is methyl (4R,6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4-propan-2-yl-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate.
What is the SMILES notation for methyl (4R,6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4-propan-2-yl-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl (4R,6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4-propan-2-yl-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate is COC(=O)[C@@]1(C)CCC[C@]2(C)C3=CC(=O)O[C@H](C(C)C)C3=CC[C@@H]12.
What is the InChIKey of methyl (4R,6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4-propan-2-yl-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate?
The InChIKey is FCETVXGBHNPYHQ-QOJCHSLYSA-N. The full InChI is InChI=1S/C20H28O4/c1-12(2)17-13-7-8-15-19(3,14(13)11-16(21)24-17)9-6-10-20(15,4)18(22)23-5/h7,11-12,15,17H,6,8-10H2,1-5H3/t15-,17-,19-,20+/m1/s1.
What are the key properties of methyl (4R,6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4-propan-2-yl-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate?
methyl (4R,6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4-propan-2-yl-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4-propan-2-yl-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 15479301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).