(4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium

C21H34NO2P — CID 101395641

IUPAC(4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium
SMILESCC[C@H](C)[P+]1([O-])O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C21H34NO2P/c1-6-17(3)25(23)22(15-18-10-8-7-9-11-18)21(4,5)19-13-12-16(2)14-20(19)24-25/h7-11,16-17,19-20H,6,12-15H2,1-5H3/t16-,17+,19-,20-,25?/m1/s1
InChIKeyJLVRJUCYVWBSEV-UHUMIBMASA-N
MW363.48 g/mol
LogP5.02
Rot. Bonds4

About (4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium

(4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium (PubChem CID 101395641) has the molecular formula C21H34NO2P and a molecular weight of 363.48 g/mol. Its IUPAC name is (4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium.

Molecular Properties

Compound Name(4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium
PubChem CID101395641
Molecular FormulaC21H34NO2P
Molecular Weight363.48 g/mol
Exact Mass363.23
IUPAC Name(4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium
SMILESCC[C@H](C)[P+]1([O-])O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C21H34NO2P/c1-6-17(3)25(23)22(15-18-10-8-7-9-11-18)21(4,5)19-13-12-16(2)14-20(19)24-25/h7-11,16-17,19-20H,6,12-15H2,1-5H3/t16-,17+,19-,20-,25?/m1/s1
InChIKeyJLVRJUCYVWBSEV-UHUMIBMASA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium with MolForge

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Related Compounds

(2S,3S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]hexan-3-ol
CID 16752460
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(E)-2-phenylethenyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11653690
(S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol
CID 11991618
[(2S)-2-[(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]-1,1,1-trifluorobutan-2-yl]oxy-trimethylsilane
CID 11712540
(3S,6R,8R,10S,11R,14S,15R)-12-benzyl-2,2,6,14-tetramethyl-9,13-dioxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane
CID 11842799
(1S,8R,15R)-8-benzyl-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134996779
(3S,4S,5R,12R)-8,8,12-trimethyl-4-phenyl-5-propan-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 102342872
8,8,12-trimethyl-4-phenyl-5-propan-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 75299890
(3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098048
(1R,2R)-2-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylpropyl)-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]-1-phenylpropan-1-ol
CID 16752126
(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one
CID 53244058
(3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098050

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium?
The IUPAC name of (4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium (CID 101395641) is (4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium.
What is the SMILES notation for (4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium?
The canonical SMILES for (4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium is CC[C@H](C)[P+]1([O-])O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1.
What is the InChIKey of (4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium?
The InChIKey is JLVRJUCYVWBSEV-UHUMIBMASA-N. The full InChI is InChI=1S/C21H34NO2P/c1-6-17(3)25(23)22(15-18-10-8-7-9-11-18)21(4,5)19-13-12-16(2)14-20(19)24-25/h7-11,16-17,19-20H,6,12-15H2,1-5H3/t16-,17+,19-,20-,25?/m1/s1.
What are the key properties of (4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium?
(4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium has a molecular weight of 363.48 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium is sourced from PubChem (CID 101395641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).