1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one

C35H55N3O2S — CID 90249276

IUPAC1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one
SMILESCC(=O)C[C@@H]1[C@@]2(C)Cc3cnoc3C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(c2nnc(C)s2)CCC(C)(C)CC1C
InChIInChI=1S/C35H55N3O2S/c1-22-19-30(4,5)14-16-35(22,29-38-37-24(3)41-29)17-15-31(6,7)34(11)13-12-26-32(8,9)28-25(21-36-40-28)20-33(26,10)27(34)18-23(2)39/h21-22,26-27H,12-20H2,1-11H3/t22?,26-,27+,33-,34+,35-/m0/s1
InChIKeyDSUVEUGJXSYLOE-YTYSQJISSA-N
MW581.91 g/mol
LogP9.28
Rot. Bonds7

About 1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one

1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one (PubChem CID 90249276) has the molecular formula C35H55N3O2S and a molecular weight of 581.91 g/mol. Its IUPAC name is 1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one
PubChem CID90249276
Molecular FormulaC35H55N3O2S
Molecular Weight581.91 g/mol
Exact Mass581.40
IUPAC Name1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one
SMILESCC(=O)C[C@@H]1[C@@]2(C)Cc3cnoc3C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(c2nnc(C)s2)CCC(C)(C)CC1C
InChIInChI=1S/C35H55N3O2S/c1-22-19-30(4,5)14-16-35(22,29-38-37-24(3)41-29)17-15-31(6,7)34(11)13-12-26-32(8,9)28-25(21-36-40-28)20-33(26,10)27(34)18-23(2)39/h21-22,26-27H,12-20H2,1-11H3/t22?,26-,27+,33-,34+,35-/m0/s1
InChIKeyDSUVEUGJXSYLOE-YTYSQJISSA-N
XLogP9.28
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.91
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one?
The IUPAC name of 1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one (CID 90249276) is 1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one?
The canonical SMILES for 1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one is CC(=O)C[C@@H]1[C@@]2(C)Cc3cnoc3C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(c2nnc(C)s2)CCC(C)(C)CC1C.
What is the InChIKey of 1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one?
The InChIKey is DSUVEUGJXSYLOE-YTYSQJISSA-N. The full InChI is InChI=1S/C35H55N3O2S/c1-22-19-30(4,5)14-16-35(22,29-38-37-24(3)41-29)17-15-31(6,7)34(11)13-12-26-32(8,9)28-25(21-36-40-28)20-33(26,10)27(34)18-23(2)39/h21-22,26-27H,12-20H2,1-11H3/t22?,26-,27+,33-,34+,35-/m0/s1.
What are the key properties of 1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one?
1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one has a molecular weight of 581.91 g/mol, XLogP of 9.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,5R,6R,8aR)-4a,6,9,9-tetramethyl-6-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazol-5-yl]propan-2-one is sourced from PubChem (CID 90249276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).