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

C20H25NO2 — CID 58802195

IUPAC(4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-2-one
SMILESCC1=C[C@]2(C)CC[C@H]3C(C)(C)c4oncc4C[C@]3(C)C2=CC1=O
InChIInChI=1S/C20H25NO2/c1-12-9-19(4)7-6-15-18(2,3)17-13(11-21-23-17)10-20(15,5)16(19)8-14(12)22/h8-9,11,15H,6-7,10H2,1-5H3/t15-,19-,20-/m0/s1
InChIKeyXFEXLNFTTGVEJW-YSSFQJQWSA-N
MW311.43 g/mol
LogP4.39
Rot. Bonds

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

(4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-2-one (PubChem CID 58802195) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-2-one.

Molecular Properties

Compound Name(4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-2-one
PubChem CID58802195
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-2-one
SMILESCC1=C[C@]2(C)CC[C@H]3C(C)(C)c4oncc4C[C@]3(C)C2=CC1=O
InChIInChI=1S/C20H25NO2/c1-12-9-19(4)7-6-15-18(2,3)17-13(11-21-23-17)10-20(15,5)16(19)8-14(12)22/h8-9,11,15H,6-7,10H2,1-5H3/t15-,19-,20-/m0/s1
InChIKeyXFEXLNFTTGVEJW-YSSFQJQWSA-N
XLogP4.39
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydronaphtho[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)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
The IUPAC name of (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-2-one (CID 58802195) is (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-2-one.
What is the SMILES notation for (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
The canonical SMILES for (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-2-one is CC1=C[C@]2(C)CC[C@H]3C(C)(C)c4oncc4C[C@]3(C)C2=CC1=O.
What is the InChIKey of (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
The InChIKey is XFEXLNFTTGVEJW-YSSFQJQWSA-N. The full InChI is InChI=1S/C20H25NO2/c1-12-9-19(4)7-6-15-18(2,3)17-13(11-21-23-17)10-20(15,5)16(19)8-14(12)22/h8-9,11,15H,6-7,10H2,1-5H3/t15-,19-,20-/m0/s1.
What are the key properties of (4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
(4aS,6aR,11aS)-3,4a,7,7,11a-pentamethyl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-2-one has a molecular weight of 311.43 g/mol, XLogP of 4.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 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-tetrahydronaphtho[1,2-f][1,2]benzoxazol-2-one is sourced from PubChem (CID 58802195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).