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

C23H35NO2 — CID 11653348

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]pentan-1-one
SMILESCCCCC(=O)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C23H35NO2/c1-5-6-12-20(25)22-24(16-18-10-8-7-9-11-18)23(3,4)19-14-13-17(2)15-21(19)26-22/h7-11,17,19,21-22H,5-6,12-16H2,1-4H3/t17-,19-,21-,22+/m1/s1
InChIKeyCWVCSUDHTDBKRU-IYERYRBDSA-N
MW357.54 g/mol
LogP5.19
Rot. Bonds6

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]pentan-1-one

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 (PubChem CID 11653348) has the molecular formula C23H35NO2 and a molecular weight of 357.54 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]pentan-1-one.

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]pentan-1-one
PubChem CID11653348
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
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]pentan-1-one
SMILESCCCCC(=O)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C23H35NO2/c1-5-6-12-20(25)22-24(16-18-10-8-7-9-11-18)23(3,4)19-14-13-17(2)15-21(19)26-22/h7-11,17,19,21-22H,5-6,12-16H2,1-4H3/t17-,19-,21-,22+/m1/s1
InChIKeyCWVCSUDHTDBKRU-IYERYRBDSA-N
XLogP5.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]pentan-1-one with MolForge

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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]pentan-1-one?
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]pentan-1-one (CID 11653348) 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]pentan-1-one.
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]pentan-1-one?
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]pentan-1-one is CCCCC(=O)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1.
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]pentan-1-one?
The InChIKey is CWVCSUDHTDBKRU-IYERYRBDSA-N. The full InChI is InChI=1S/C23H35NO2/c1-5-6-12-20(25)22-24(16-18-10-8-7-9-11-18)23(3,4)19-14-13-17(2)15-21(19)26-22/h7-11,17,19,21-22H,5-6,12-16H2,1-4H3/t17-,19-,21-,22+/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]pentan-1-one?
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 has a molecular weight of 357.54 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 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]pentan-1-one is sourced from PubChem (CID 11653348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).