methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate

C17H26O3 — CID 163109245

IUPACmethyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate
SMILESCOC(=O)[C@@H]1OC=C2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]21
InChIInChI=1S/C17H26O3/c1-16(2)8-5-9-17(3)12(16)7-6-11-10-20-14(13(11)17)15(18)19-4/h10,12-14H,5-9H2,1-4H3/t12-,13+,14+,17-/m0/s1
InChIKeyHCCPRNSQVJHYIT-CFAJVAMVSA-N
MW278.39 g/mol
LogP3.68
Rot. Bonds1

About methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate

methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate (PubChem CID 163109245) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate
PubChem CID163109245
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate
SMILESCOC(=O)[C@@H]1OC=C2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]21
InChIInChI=1S/C17H26O3/c1-16(2)8-5-9-17(3)12(16)7-6-11-10-20-14(13(11)17)15(18)19-4/h10,12-14H,5-9H2,1-4H3/t12-,13+,14+,17-/m0/s1
InChIKeyHCCPRNSQVJHYIT-CFAJVAMVSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate?
The IUPAC name of methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate (CID 163109245) is methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate.
What is the SMILES notation for methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate?
The canonical SMILES for methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate is COC(=O)[C@@H]1OC=C2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]21.
What is the InChIKey of methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate?
The InChIKey is HCCPRNSQVJHYIT-CFAJVAMVSA-N. The full InChI is InChI=1S/C17H26O3/c1-16(2)8-5-9-17(3)12(16)7-6-11-10-20-14(13(11)17)15(18)19-4/h10,12-14H,5-9H2,1-4H3/t12-,13+,14+,17-/m0/s1.
What are the key properties of methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate?
methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate is sourced from PubChem (CID 163109245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).