(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

C24H40NO4P — CID 16750654

IUPAC(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
SMILESCOc1ccc([C@H](O)[C@@H](C)[P@]2(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N2CC(C)C)cc1
InChIInChI=1S/C24H40NO4P/c1-16(2)15-25-24(5,6)21-13-8-17(3)14-22(21)29-30(25,27)18(4)23(26)19-9-11-20(28-7)12-10-19/h9-12,16-18,21-23,26H,8,13-15H2,1-7H3/t17-,18-,21-,22-,23-,30+/m1/s1
InChIKeyNJSQZOXVNCSPCY-QUWNZDMQSA-N
MW437.56 g/mol
LogP5.88
Rot. Bonds6

About (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

(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 (PubChem CID 16750654) has the molecular formula C24H40NO4P and a molecular weight of 437.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID16750654
Molecular FormulaC24H40NO4P
Molecular Weight437.56 g/mol
Exact Mass437.27
IUPAC Name(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
SMILESCOc1ccc([C@H](O)[C@@H](C)[P@]2(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N2CC(C)C)cc1
InChIInChI=1S/C24H40NO4P/c1-16(2)15-25-24(5,6)21-13-8-17(3)14-22(21)29-30(25,27)18(4)23(26)19-9-11-20(28-7)12-10-19/h9-12,16-18,21-23,26H,8,13-15H2,1-7H3/t17-,18-,21-,22-,23-,30+/m1/s1
InChIKeyNJSQZOXVNCSPCY-QUWNZDMQSA-N
XLogP5.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H](O)[C@@H](C)[P@]2(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N2CC(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is NJSQZOXVNCSPCY-QUWNZDMQSA-N. The full InChI is InChI=1S/C24H40NO4P/c1-16(2)15-25-24(5,6)21-13-8-17(3)14-22(21)29-30(25,27)18(4)23(26)19-9-11-20(28-7)12-10-19/h9-12,16-18,21-23,26H,8,13-15H2,1-7H3/t17-,18-,21-,22-,23-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.56 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 16750654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).