(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

C23H38NO3P — CID 16752460

IUPAC(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
SMILESCCC[C@H](O)[C@H](C)[P@]1(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C23H38NO3P/c1-6-10-21(25)18(3)28(26)24(16-19-11-8-7-9-12-19)23(4,5)20-14-13-17(2)15-22(20)27-28/h7-9,11-12,17-18,20-22,25H,6,10,13-16H2,1-5H3/t17-,18+,20-,21+,22-,28+/m1/s1
InChIKeyZPSLGDBHRYWDAC-BXVFYYRUSA-N
MW407.54 g/mol
LogP5.84
Rot. Bonds6

About (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

(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 (PubChem CID 16752460) has the molecular formula C23H38NO3P and a molecular weight of 407.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID16752460
Molecular FormulaC23H38NO3P
Molecular Weight407.54 g/mol
Exact Mass407.26
IUPAC Name(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
SMILESCCC[C@H](O)[C@H](C)[P@]1(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C23H38NO3P/c1-6-10-21(25)18(3)28(26)24(16-19-11-8-7-9-12-19)23(4,5)20-14-13-17(2)15-22(20)27-28/h7-9,11-12,17-18,20-22,25H,6,10,13-16H2,1-5H3/t17-,18+,20-,21+,22-,28+/m1/s1
InChIKeyZPSLGDBHRYWDAC-BXVFYYRUSA-N
XLogP5.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(1S,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-(4-methoxyphenyl)propan-1-ol
CID 16750654
(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
(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
(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
[(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
8,8,12-trimethyl-4-phenyl-5-propan-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 75299890
(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
(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
1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one
CID 100977032
1-benzyl-2,2-dimethylpyrrolidine-3,4-dicarboxylic acid
CID 66936378
(8R,12S,15R,17R)-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 101098036

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@H](O)[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 (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?
The InChIKey is ZPSLGDBHRYWDAC-BXVFYYRUSA-N. The full InChI is InChI=1S/C23H38NO3P/c1-6-10-21(25)18(3)28(26)24(16-19-11-8-7-9-12-19)23(4,5)20-14-13-17(2)15-22(20)27-28/h7-9,11-12,17-18,20-22,25H,6,10,13-16H2,1-5H3/t17-,18+,20-,21+,22-,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.54 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 16752460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).