(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

C38H42N2O4P2 — CID 102253993

IUPAC(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
SMILESc1ccc(C2(c3ccccc3)OP(OCCCCOP3OC(c4ccccc4)(c4ccccc4)[C@@H]4CCCN43)N3CCC[C@H]32)cc1
InChIInChI=1S/C38H42N2O4P2/c1-5-17-31(18-6-1)37(32-19-7-2-8-20-32)35-25-15-27-39(35)45(43-37)41-29-13-14-30-42-46-40-28-16-26-36(40)38(44-46,33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-12,17-24,35-36H,13-16,25-30H2/t35-,36-,45?,46?/m0/s1
InChIKeyRQDXCWMQQAQUME-AVJWCBOLSA-N
MW652.71 g/mol
LogP9.13
Rot. Bonds11

About (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

(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 (PubChem CID 102253993) has the molecular formula C38H42N2O4P2 and a molecular weight of 652.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102253993
Molecular FormulaC38H42N2O4P2
Molecular Weight652.71 g/mol
Exact Mass652.26
IUPAC Name(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
SMILESc1ccc(C2(c3ccccc3)OP(OCCCCOP3OC(c4ccccc4)(c4ccccc4)[C@@H]4CCCN43)N3CCC[C@H]32)cc1
InChIInChI=1S/C38H42N2O4P2/c1-5-17-31(18-6-1)37(32-19-7-2-8-20-32)35-25-15-27-39(35)45(43-37)41-29-13-14-30-42-46-40-28-16-26-36(40)38(44-46,33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-12,17-24,35-36H,13-16,25-30H2/t35-,36-,45?,46?/m0/s1
InChIKeyRQDXCWMQQAQUME-AVJWCBOLSA-N
XLogP9.13
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.71
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 139453314
(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
(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
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
(3aS)-1-(2,6-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 101174986

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1ccc(C2(c3ccccc3)OP(OCCCCOP3OC(c4ccccc4)(c4ccccc4)[C@@H]4CCCN43)N3CCC[C@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is RQDXCWMQQAQUME-AVJWCBOLSA-N. The full InChI is InChI=1S/C38H42N2O4P2/c1-5-17-31(18-6-1)37(32-19-7-2-8-20-32)35-25-15-27-39(35)45(43-37)41-29-13-14-30-42-46-40-28-16-26-36(40)38(44-46,33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-12,17-24,35-36H,13-16,25-30H2/t35-,36-,45?,46?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 652.71 g/mol, XLogP of 9.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102253993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).