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

C19H25NO2 — CID 70672830

IUPAC(6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
SMILESCC12CCC(=O)C=C1[C@@]1(C)Cc3cnoc3C(C)(C)[C@@H]1CC2
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-CJESRSHOSA-N
MW299.41 g/mol
LogP4.22
Rot. Bonds

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

(6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one (PubChem CID 70672830) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (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(6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
PubChem CID70672830
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
SMILESCC12CCC(=O)C=C1[C@@]1(C)Cc3cnoc3C(C)(C)[C@@H]1CC2
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-CJESRSHOSA-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

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Frequently Asked Questions

What is the IUPAC name of (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 (6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one (CID 70672830) is (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 (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 (6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one is CC12CCC(=O)C=C1[C@@]1(C)Cc3cnoc3C(C)(C)[C@@H]1CC2.
What is the InChIKey of (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-CJESRSHOSA-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 (6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
(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 (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 70672830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).