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

C20H27NO3 — CID 59214800

IUPACmethyl (4aS,6aR,11aS)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole-4a-carboxylate
SMILESCOC(=O)[C@]12CCCC=C1[C@@]1(C)Cc3cnoc3C(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H27NO3/c1-18(2)14-8-10-20(17(22)23-4)9-6-5-7-15(20)19(14,3)11-13-12-21-24-16(13)18/h7,12,14H,5-6,8-11H2,1-4H3/t14-,19-,20-/m0/s1
InChIKeyMDEYNWJPDAUBNZ-GKCIPKSASA-N
MW329.44 g/mol
LogP4.19
Rot. Bonds1

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

methyl (4aS,6aR,11aS)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole-4a-carboxylate (PubChem CID 59214800) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl (4aS,6aR,11aS)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aR,11aS)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole-4a-carboxylate
PubChem CID59214800
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Namemethyl (4aS,6aR,11aS)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole-4a-carboxylate
SMILESCOC(=O)[C@]12CCCC=C1[C@@]1(C)Cc3cnoc3C(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H27NO3/c1-18(2)14-8-10-20(17(22)23-4)9-6-5-7-15(20)19(14,3)11-13-12-21-24-16(13)18/h7,12,14H,5-6,8-11H2,1-4H3/t14-,19-,20-/m0/s1
InChIKeyMDEYNWJPDAUBNZ-GKCIPKSASA-N
XLogP4.19
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.19
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)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,11aS)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole-4a-carboxylate?
The IUPAC name of methyl (4aS,6aR,11aS)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole-4a-carboxylate (CID 59214800) is methyl (4aS,6aR,11aS)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aR,11aS)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aR,11aS)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole-4a-carboxylate is COC(=O)[C@]12CCCC=C1[C@@]1(C)Cc3cnoc3C(C)(C)[C@@H]1CC2.
What is the InChIKey of methyl (4aS,6aR,11aS)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole-4a-carboxylate?
The InChIKey is MDEYNWJPDAUBNZ-GKCIPKSASA-N. The full InChI is InChI=1S/C20H27NO3/c1-18(2)14-8-10-20(17(22)23-4)9-6-5-7-15(20)19(14,3)11-13-12-21-24-16(13)18/h7,12,14H,5-6,8-11H2,1-4H3/t14-,19-,20-/m0/s1.
What are the key properties of methyl (4aS,6aR,11aS)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole-4a-carboxylate?
methyl (4aS,6aR,11aS)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole-4a-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 4.19, 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)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole-4a-carboxylate is sourced from PubChem (CID 59214800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).