methyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate

C21H28O4 — CID 118722628

IUPACmethyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1[C@@H](C)C3=CC(=O)OC3=C[C@@H]12
InChIInChI=1S/C21H28O4/c1-12-13-6-7-17-20(2,8-5-9-21(17,3)19(23)24-4)15(13)11-16-14(12)10-18(22)25-16/h10-13,15,17H,5-9H2,1-4H3/t12-,13+,15+,17-,20-,21-/m1/s1
InChIKeyMKJJWVLPTZDSTH-PCKVVBOYSA-N
MW344.45 g/mol
LogP4.02
Rot. Bonds1

About methyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate

methyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate (PubChem CID 118722628) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
PubChem CID118722628
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namemethyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1[C@@H](C)C3=CC(=O)OC3=C[C@@H]12
InChIInChI=1S/C21H28O4/c1-12-13-6-7-17-20(2,8-5-9-21(17,3)19(23)24-4)15(13)11-16-14(12)10-18(22)25-16/h10-13,15,17H,5-9H2,1-4H3/t12-,13+,15+,17-,20-,21-/m1/s1
InChIKeyMKJJWVLPTZDSTH-PCKVVBOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate?
The IUPAC name of methyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate (CID 118722628) is methyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate.
What is the SMILES notation for methyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate?
The canonical SMILES for methyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1[C@@H](C)C3=CC(=O)OC3=C[C@@H]12.
What is the InChIKey of methyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate?
The InChIKey is MKJJWVLPTZDSTH-PCKVVBOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-12-13-6-7-17-20(2,8-5-9-21(17,3)19(23)24-4)15(13)11-16-14(12)10-18(22)25-16/h10-13,15,17H,5-9H2,1-4H3/t12-,13+,15+,17-,20-,21-/m1/s1.
What are the key properties of methyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate?
methyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aR,6aS,7R,11aR,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate is sourced from PubChem (CID 118722628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).