(3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole

C40H37IN2O4P2 — CID 102040225

IUPAC(3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
SMILESIc1c(OP2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN32)cccc1OP1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN21
InChIInChI=1S/C40H37IN2O4P2/c41-38-34(44-48-42-28-14-26-36(42)39(46-48,30-16-5-1-6-17-30)31-18-7-2-8-19-31)24-13-25-35(38)45-49-43-29-15-27-37(43)40(47-49,32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-13,16-25,36-37H,14-15,26-29H2/t36-,37-,48?,49?/m0/s1
InChIKeyAIIHGKSHKRVVFK-ULOUWTJDSA-N
MW798.60 g/mol
LogP10.38
Rot. Bonds8

About (3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole

(3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole (PubChem CID 102040225) has the molecular formula C40H37IN2O4P2 and a molecular weight of 798.60 g/mol. Its IUPAC name is (3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole.

Molecular Properties

Compound Name(3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
PubChem CID102040225
Molecular FormulaC40H37IN2O4P2
Molecular Weight798.60 g/mol
Exact Mass798.13
IUPAC Name(3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
SMILESIc1c(OP2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN32)cccc1OP1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN21
InChIInChI=1S/C40H37IN2O4P2/c41-38-34(44-48-42-28-14-26-36(42)39(46-48,30-16-5-1-6-17-30)31-18-7-2-8-19-31)24-13-25-35(38)45-49-43-29-15-27-37(43)40(47-49,32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-13,16-25,36-37H,14-15,26-29H2/t36-,37-,48?,49?/m0/s1
InChIKeyAIIHGKSHKRVVFK-ULOUWTJDSA-N
XLogP10.38
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.60
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole with MolForge

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Related Compounds

(3aS)-1-[4-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]butoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 102253993
(1R,3S,3aR)-3-methyl-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 58361518
(3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 139453314
(1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 157377715
N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 167608437
tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole borane
CID 18173722
2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol
CID 23420421
(3aS)-1-(2,6-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 101174986
CID 174164192
CID 174164192
(3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
CID 101258147
1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 102449075
(3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 14814045

Frequently Asked Questions

What is the IUPAC name of (3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole?
The IUPAC name of (3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole (CID 102040225) is (3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole.
What is the SMILES notation for (3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole?
The canonical SMILES for (3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole is Ic1c(OP2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN32)cccc1OP1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN21.
What is the InChIKey of (3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole?
The InChIKey is AIIHGKSHKRVVFK-ULOUWTJDSA-N. The full InChI is InChI=1S/C40H37IN2O4P2/c41-38-34(44-48-42-28-14-26-36(42)39(46-48,30-16-5-1-6-17-30)31-18-7-2-8-19-31)24-13-25-35(38)45-49-43-29-15-27-37(43)40(47-49,32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-13,16-25,36-37H,14-15,26-29H2/t36-,37-,48?,49?/m0/s1.
What are the key properties of (3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole?
(3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole has a molecular weight of 798.60 g/mol, XLogP of 10.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole is sourced from PubChem (CID 102040225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).