8-butyl-4-iodo-2,10-dimethyl-6-[[(2R,5R)-2-methyl-5-phenylphospholan-1-yl]methoxy]benzo[d][1,3,2]benzodioxaphosphepine

C30H35IO3P2 — CID 142601402

IUPAC8-butyl-4-iodo-2,10-dimethyl-6-[[(2R,5R)-2-methyl-5-phenylphospholan-1-yl]methoxy]benzo[d][1,3,2]benzodioxaphosphepine
SMILESCCCCc1cc(C)cc2c1op(OCP1[C@H](C)CC[C@@H]1c1ccccc1)oc1c(I)cc(C)cc12
InChIInChI=1S/C30H35IO3P2/c1-5-6-10-24-15-20(2)16-25-26-17-21(3)18-27(31)30(26)34-36(33-29(24)25)32-19-35-22(4)13-14-28(35)23-11-8-7-9-12-23/h7-9,11-12,15-18,22,28H,5-6,10,13-14,19H2,1-4H3/t22-,28-,35?,36?/m1/s1
InChIKeyQRPSTOARXTZYTD-ONEHYHKASA-N
MW632.46 g/mol
LogP10.65
Rot. Bonds7

About 8-butyl-4-iodo-2,10-dimethyl-6-[[(2R,5R)-2-methyl-5-phenylphospholan-1-yl]methoxy]benzo[d][1,3,2]benzodioxaphosphepine

8-butyl-4-iodo-2,10-dimethyl-6-[[(2R,5R)-2-methyl-5-phenylphospholan-1-yl]methoxy]benzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 142601402) has the molecular formula C30H35IO3P2 and a molecular weight of 632.46 g/mol. Its IUPAC name is 8-butyl-4-iodo-2,10-dimethyl-6-[[(2R,5R)-2-methyl-5-phenylphospholan-1-yl]methoxy]benzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name8-butyl-4-iodo-2,10-dimethyl-6-[[(2R,5R)-2-methyl-5-phenylphospholan-1-yl]methoxy]benzo[d][1,3,2]benzodioxaphosphepine
PubChem CID142601402
Molecular FormulaC30H35IO3P2
Molecular Weight632.46 g/mol
Exact Mass632.11
IUPAC Name8-butyl-4-iodo-2,10-dimethyl-6-[[(2R,5R)-2-methyl-5-phenylphospholan-1-yl]methoxy]benzo[d][1,3,2]benzodioxaphosphepine
SMILESCCCCc1cc(C)cc2c1op(OCP1[C@H](C)CC[C@@H]1c1ccccc1)oc1c(I)cc(C)cc12
InChIInChI=1S/C30H35IO3P2/c1-5-6-10-24-15-20(2)16-25-26-17-21(3)18-27(31)30(26)34-36(33-29(24)25)32-19-35-22(4)13-14-28(35)23-11-8-7-9-12-23/h7-9,11-12,15-18,22,28H,5-6,10,13-14,19H2,1-4H3/t22-,28-,35?,36?/m1/s1
InChIKeyQRPSTOARXTZYTD-ONEHYHKASA-N
XLogP10.65
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.46
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8-butyl-4-iodo-2,10-dimethyl-6-[[(2R,5R)-2-methyl-5-phenylphospholan-1-yl]methoxy]benzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 8-butyl-4-iodo-2,10-dimethyl-6-[[(2R,5R)-2-methyl-5-phenylphospholan-1-yl]methoxy]benzo[d][1,3,2]benzodioxaphosphepine (CID 142601402) is 8-butyl-4-iodo-2,10-dimethyl-6-[[(2R,5R)-2-methyl-5-phenylphospholan-1-yl]methoxy]benzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 8-butyl-4-iodo-2,10-dimethyl-6-[[(2R,5R)-2-methyl-5-phenylphospholan-1-yl]methoxy]benzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 8-butyl-4-iodo-2,10-dimethyl-6-[[(2R,5R)-2-methyl-5-phenylphospholan-1-yl]methoxy]benzo[d][1,3,2]benzodioxaphosphepine is CCCCc1cc(C)cc2c1op(OCP1[C@H](C)CC[C@@H]1c1ccccc1)oc1c(I)cc(C)cc12.
What is the InChIKey of 8-butyl-4-iodo-2,10-dimethyl-6-[[(2R,5R)-2-methyl-5-phenylphospholan-1-yl]methoxy]benzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is QRPSTOARXTZYTD-ONEHYHKASA-N. The full InChI is InChI=1S/C30H35IO3P2/c1-5-6-10-24-15-20(2)16-25-26-17-21(3)18-27(31)30(26)34-36(33-29(24)25)32-19-35-22(4)13-14-28(35)23-11-8-7-9-12-23/h7-9,11-12,15-18,22,28H,5-6,10,13-14,19H2,1-4H3/t22-,28-,35?,36?/m1/s1.
What are the key properties of 8-butyl-4-iodo-2,10-dimethyl-6-[[(2R,5R)-2-methyl-5-phenylphospholan-1-yl]methoxy]benzo[d][1,3,2]benzodioxaphosphepine?
8-butyl-4-iodo-2,10-dimethyl-6-[[(2R,5R)-2-methyl-5-phenylphospholan-1-yl]methoxy]benzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 632.46 g/mol, XLogP of 10.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-4-iodo-2,10-dimethyl-6-[[(2R,5R)-2-methyl-5-phenylphospholan-1-yl]methoxy]benzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 142601402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).