iodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-λ5-phosphane

C30H34IO5P — CID 134969694

IUPACiodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-λ5-phosphane
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(CP(I)(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H]2O1
InChIInChI=1S/C30H34IO5P/c1-29(2)33-25-24(32-28-27(26(25)34-29)35-30(3,4)36-28)20-37(31,21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24-28H,20H2,1-4H3/t24?,25-,26?,27?,28+/m0/s1
InChIKeyMDFBRSRTTXUPOR-MCPTVWALSA-N
MW632.48 g/mol
LogP5.26
Rot. Bonds5

About iodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-λ5-phosphane

iodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-λ5-phosphane (PubChem CID 134969694) has the molecular formula C30H34IO5P and a molecular weight of 632.48 g/mol. Its IUPAC name is iodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-λ5-phosphane.

Molecular Properties

Compound Nameiodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-λ5-phosphane
PubChem CID134969694
Molecular FormulaC30H34IO5P
Molecular Weight632.48 g/mol
Exact Mass632.12
IUPAC Nameiodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-λ5-phosphane
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(CP(I)(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H]2O1
InChIInChI=1S/C30H34IO5P/c1-29(2)33-25-24(32-28-27(26(25)34-29)35-30(3,4)36-28)20-37(31,21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24-28H,20H2,1-4H3/t24?,25-,26?,27?,28+/m0/s1
InChIKeyMDFBRSRTTXUPOR-MCPTVWALSA-N
XLogP5.26
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.48
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-λ5-phosphane?
The IUPAC name of iodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-λ5-phosphane (CID 134969694) is iodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-λ5-phosphane.
What is the SMILES notation for iodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-λ5-phosphane?
The canonical SMILES for iodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-λ5-phosphane is CC1(C)OC2C3OC(C)(C)O[C@H]3C(CP(I)(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H]2O1.
What is the InChIKey of iodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-λ5-phosphane?
The InChIKey is MDFBRSRTTXUPOR-MCPTVWALSA-N. The full InChI is InChI=1S/C30H34IO5P/c1-29(2)33-25-24(32-28-27(26(25)34-29)35-30(3,4)36-28)20-37(31,21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24-28H,20H2,1-4H3/t24?,25-,26?,27?,28+/m0/s1.
What are the key properties of iodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-λ5-phosphane?
iodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-λ5-phosphane has a molecular weight of 632.48 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-λ5-phosphane is sourced from PubChem (CID 134969694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).