(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one

C19H25NO2 — CID 58802147

IUPAC(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
SMILESCC1(C)c2oncc2C[C@]2(C)C3=CC(=O)CC[C@]3(C)CC[C@@H]12
InChIInChI=1S/C19H25NO2/c1-17(2)14-6-8-18(3)7-5-13(21)9-15(18)19(14,4)10-12-11-20-22-16(12)17/h9,11,14H,5-8,10H2,1-4H3/t14-,18+,19-/m0/s1
InChIKeyBHGSDSHCQKVAPU-KYNGSXCRSA-N
MW299.41 g/mol
LogP4.22
Rot. Bonds

About (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one

(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one (PubChem CID 58802147) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one.

Molecular Properties

Compound Name(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
PubChem CID58802147
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
SMILESCC1(C)c2oncc2C[C@]2(C)C3=CC(=O)CC[C@]3(C)CC[C@@H]12
InChIInChI=1S/C19H25NO2/c1-17(2)14-6-8-18(3)7-5-13(21)9-15(18)19(14,4)10-12-11-20-22-16(12)17/h9,11,14H,5-8,10H2,1-4H3/t14-,18+,19-/m0/s1
InChIKeyBHGSDSHCQKVAPU-KYNGSXCRSA-N
XLogP4.22
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
The IUPAC name of (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one (CID 58802147) is (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one.
What is the SMILES notation for (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
The canonical SMILES for (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one is CC1(C)c2oncc2C[C@]2(C)C3=CC(=O)CC[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
The InChIKey is BHGSDSHCQKVAPU-KYNGSXCRSA-N. The full InChI is InChI=1S/C19H25NO2/c1-17(2)14-6-8-18(3)7-5-13(21)9-15(18)19(14,4)10-12-11-20-22-16(12)17/h9,11,14H,5-8,10H2,1-4H3/t14-,18+,19-/m0/s1.
What are the key properties of (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one has a molecular weight of 299.41 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one is sourced from PubChem (CID 58802147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).