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

C19H27NO — CID 58802126

IUPAC(4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole
SMILESCC1(C)c2oncc2C[C@]2(C)C3=CCCC[C@]3(C)CC[C@@H]12
InChIInChI=1S/C19H27NO/c1-17(2)14-8-10-18(3)9-6-5-7-15(18)19(14,4)11-13-12-20-21-16(13)17/h7,12,14H,5-6,8-11H2,1-4H3/t14-,18+,19-/m0/s1
InChIKeySCKSLOGCTFJAGD-KYNGSXCRSA-N
MW285.43 g/mol
LogP5.04
Rot. Bonds

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

(4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole (PubChem CID 58802126) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole.

Molecular Properties

Compound Name(4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole
PubChem CID58802126
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole
SMILESCC1(C)c2oncc2C[C@]2(C)C3=CCCC[C@]3(C)CC[C@@H]12
InChIInChI=1S/C19H27NO/c1-17(2)14-8-10-18(3)9-6-5-7-15(18)19(14,4)11-13-12-20-21-16(13)17/h7,12,14H,5-6,8-11H2,1-4H3/t14-,18+,19-/m0/s1
InChIKeySCKSLOGCTFJAGD-KYNGSXCRSA-N
XLogP5.04
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.43
LogP ≤ 55.04
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 (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole?
The IUPAC name of (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole (CID 58802126) is (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole.
What is the SMILES notation for (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole?
The canonical SMILES for (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole is CC1(C)c2oncc2C[C@]2(C)C3=CCCC[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole?
The InChIKey is SCKSLOGCTFJAGD-KYNGSXCRSA-N. The full InChI is InChI=1S/C19H27NO/c1-17(2)14-8-10-18(3)9-6-5-7-15(18)19(14,4)11-13-12-20-21-16(13)17/h7,12,14H,5-6,8-11H2,1-4H3/t14-,18+,19-/m0/s1.
What are the key properties of (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole?
(4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole has a molecular weight of 285.43 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole is sourced from PubChem (CID 58802126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).