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

C20H27NO — CID 58802226

IUPAC(4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole
SMILESCC1=C[C@]2(C)CC[C@H]3C(C)(C)c4oncc4C[C@]3(C)C2=CC1
InChIInChI=1S/C20H27NO/c1-13-6-7-16-19(4,10-13)9-8-15-18(2,3)17-14(12-21-22-17)11-20(15,16)5/h7,10,12,15H,6,8-9,11H2,1-5H3/t15-,19-,20-/m0/s1
InChIKeyIJCFFAWEPQHDMW-YSSFQJQWSA-N
MW297.44 g/mol
LogP5.21
Rot. Bonds

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

(4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole (PubChem CID 58802226) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole.

Molecular Properties

Compound Name(4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole
PubChem CID58802226
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name(4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole
SMILESCC1=C[C@]2(C)CC[C@H]3C(C)(C)c4oncc4C[C@]3(C)C2=CC1
InChIInChI=1S/C20H27NO/c1-13-6-7-16-19(4,10-13)9-8-15-18(2,3)17-14(12-21-22-17)11-20(15,16)5/h7,10,12,15H,6,8-9,11H2,1-5H3/t15-,19-,20-/m0/s1
InChIKeyIJCFFAWEPQHDMW-YSSFQJQWSA-N
XLogP5.21
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole?
The IUPAC name of (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole (CID 58802226) is (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole.
What is the SMILES notation for (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole?
The canonical SMILES for (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole is CC1=C[C@]2(C)CC[C@H]3C(C)(C)c4oncc4C[C@]3(C)C2=CC1.
What is the InChIKey of (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole?
The InChIKey is IJCFFAWEPQHDMW-YSSFQJQWSA-N. The full InChI is InChI=1S/C20H27NO/c1-13-6-7-16-19(4,10-13)9-8-15-18(2,3)17-14(12-21-22-17)11-20(15,16)5/h7,10,12,15H,6,8-9,11H2,1-5H3/t15-,19-,20-/m0/s1.
What are the key properties of (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole?
(4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole has a molecular weight of 297.44 g/mol, XLogP of 5.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydro-2H-naphtho[1,2-f][1,2]benzoxazole is sourced from PubChem (CID 58802226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).