(2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

C20H31NO — CID 10709451

IUPAC(2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C)N(CCc1ccccc1)C2(C)C
InChIInChI=1S/C20H31NO/c1-15-10-11-18-19(14-15)22-16(2)21(20(18,3)4)13-12-17-8-6-5-7-9-17/h5-9,15-16,18-19H,10-14H2,1-4H3/t15-,16+,18-,19-/m1/s1
InChIKeyWUYYJWBKHXNDJQ-UKBAYJJMSA-N
MW301.47 g/mol
LogP4.49
Rot. Bonds3

About (2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

(2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 10709451) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID10709451
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C)N(CCc1ccccc1)C2(C)C
InChIInChI=1S/C20H31NO/c1-15-10-11-18-19(14-15)22-16(2)21(20(18,3)4)13-12-17-8-6-5-7-9-17/h5-9,15-16,18-19H,10-14H2,1-4H3/t15-,16+,18-,19-/m1/s1
InChIKeyWUYYJWBKHXNDJQ-UKBAYJJMSA-N
XLogP4.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine with MolForge

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1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1R)-1-phenylselanylethyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 10709451) is (2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C)N(CCc1ccccc1)C2(C)C.
What is the InChIKey of (2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is WUYYJWBKHXNDJQ-UKBAYJJMSA-N. The full InChI is InChI=1S/C20H31NO/c1-15-10-11-18-19(14-15)22-16(2)21(20(18,3)4)13-12-17-8-6-5-7-9-17/h5-9,15-16,18-19H,10-14H2,1-4H3/t15-,16+,18-,19-/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 301.47 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 10709451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).