1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone

C21H31NO3S — CID 14571047

IUPAC1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(=O)CS(C)=O)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C21H31NO3S/c1-15-10-11-17-19(12-15)25-20(18(23)14-26(4)24)22(21(17,2)3)13-16-8-6-5-7-9-16/h5-9,15,17,19-20H,10-14H2,1-4H3/t15-,17-,19-,20+,26?/m1/s1
InChIKeyURMRRSIENPVCHA-RDWMRVKSSA-N
MW377.55 g/mol
LogP3.38
Rot. Bonds5

About 1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone

1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone (PubChem CID 14571047) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is 1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone.

Molecular Properties

Compound Name1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone
PubChem CID14571047
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC Name1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(=O)CS(C)=O)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C21H31NO3S/c1-15-10-11-17-19(12-15)25-20(18(23)14-26(4)24)22(21(17,2)3)13-16-8-6-5-7-9-16/h5-9,15,17,19-20H,10-14H2,1-4H3/t15-,17-,19-,20+,26?/m1/s1
InChIKeyURMRRSIENPVCHA-RDWMRVKSSA-N
XLogP3.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone with MolForge

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Related Compounds

1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-2-methylpropan-1-one
CID 14571050
1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one
CID 14571052
1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)pentan-1-one
CID 73043158
1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]pentan-1-one
CID 11653348
(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde
CID 12966636
1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one
CID 14571051
1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]propan-1-one
CID 14571053
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde
CID 14571072
1-[(2S,4aS,7R,8aS)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]ethanone
CID 102268567

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone?
The IUPAC name of 1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone (CID 14571047) is 1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone.
What is the SMILES notation for 1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone?
The canonical SMILES for 1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C(=O)CS(C)=O)N(Cc1ccccc1)C2(C)C.
What is the InChIKey of 1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone?
The InChIKey is URMRRSIENPVCHA-RDWMRVKSSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-15-10-11-17-19(12-15)25-20(18(23)14-26(4)24)22(21(17,2)3)13-16-8-6-5-7-9-16/h5-9,15,17,19-20H,10-14H2,1-4H3/t15-,17-,19-,20+,26?/m1/s1.
What are the key properties of 1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone?
1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone has a molecular weight of 377.55 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylsulfinylethanone is sourced from PubChem (CID 14571047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).