methyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate

C21H27NO3 — CID 10903966

IUPACmethyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate
SMILESCOC(=O)C1=C[C@]2(C)CC[C@H]3C(C)(C)c4oncc4C[C@]3(C)C2=CC1
InChIInChI=1S/C21H27NO3/c1-19(2)15-8-9-20(3)10-13(18(23)24-5)6-7-16(20)21(15,4)11-14-12-22-25-17(14)19/h7,10,12,15H,6,8-9,11H2,1-5H3/t15-,20-,21-/m0/s1
InChIKeyDNJQAGYAGSMLJX-JHVJFLLYSA-N
MW341.45 g/mol
LogP4.36
Rot. Bonds1

About methyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate

methyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate (PubChem CID 10903966) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate
PubChem CID10903966
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namemethyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate
SMILESCOC(=O)C1=C[C@]2(C)CC[C@H]3C(C)(C)c4oncc4C[C@]3(C)C2=CC1
InChIInChI=1S/C21H27NO3/c1-19(2)15-8-9-20(3)10-13(18(23)24-5)6-7-16(20)21(15,4)11-14-12-22-25-17(14)19/h7,10,12,15H,6,8-9,11H2,1-5H3/t15-,20-,21-/m0/s1
InChIKeyDNJQAGYAGSMLJX-JHVJFLLYSA-N
XLogP4.36
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate?
The IUPAC name of methyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate (CID 10903966) is methyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate.
What is the SMILES notation for methyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate?
The canonical SMILES for methyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate is COC(=O)C1=C[C@]2(C)CC[C@H]3C(C)(C)c4oncc4C[C@]3(C)C2=CC1.
What is the InChIKey of methyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate?
The InChIKey is DNJQAGYAGSMLJX-JHVJFLLYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-19(2)15-8-9-20(3)10-13(18(23)24-5)6-7-16(20)21(15,4)11-14-12-22-25-17(14)19/h7,10,12,15H,6,8-9,11H2,1-5H3/t15-,20-,21-/m0/s1.
What are the key properties of methyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate?
methyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole-3-carboxylate is sourced from PubChem (CID 10903966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).