methyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate

C21H26O4 — CID 11595333

IUPACmethyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc4c(c(C)c3CC[C@@H]12)CC(=O)O4
InChIInChI=1S/C21H26O4/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/h11,17H,5-10H2,1-4H3/t17-,20-,21-/m1/s1
InChIKeyJEQZYODIZNIDJE-DUXKGJEZSA-N
MW342.44 g/mol
LogP3.64
Rot. Bonds1

About methyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate

methyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate (PubChem CID 11595333) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
PubChem CID11595333
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Namemethyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc4c(c(C)c3CC[C@@H]12)CC(=O)O4
InChIInChI=1S/C21H26O4/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/h11,17H,5-10H2,1-4H3/t17-,20-,21-/m1/s1
InChIKeyJEQZYODIZNIDJE-DUXKGJEZSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-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,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate?
The IUPAC name of methyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate (CID 11595333) is methyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate.
What is the SMILES notation for methyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate?
The canonical SMILES for methyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3cc4c(c(C)c3CC[C@@H]12)CC(=O)O4.
What is the InChIKey of methyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate?
The InChIKey is JEQZYODIZNIDJE-DUXKGJEZSA-N. The full InChI is InChI=1S/C21H26O4/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/h11,17H,5-10H2,1-4H3/t17-,20-,21-/m1/s1.
What are the key properties of methyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate?
methyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate is sourced from PubChem (CID 11595333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).