3-[(1S,2R,5R,6S)-6-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-2,5-bis(phenylmethoxy)cyclohex-3-en-1-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide

C36H36O10P2 — CID 11181544

About 3-[(1S,2R,5R,6S)-6-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-2,5-bis(phenylmethoxy)cyclohex-3-en-1-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide

3-[(1S,2R,5R,6S)-6-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-2,5-bis(phenylmethoxy)cyclohex-3-en-1-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide (PubChem CID 11181544) has the molecular formula C36H36O10P2 and a molecular weight of 690.62 g/mol. Its IUPAC name is 3-[(1S,2R,5R,6S)-6-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-2,5-bis(phenylmethoxy)cyclohex-3-en-1-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide.

Molecular Properties

• Compound Name: 3-[(1S,2R,5R,6S)-6-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-2,5-bis(phenylmethoxy)cyclohex-3-en-1-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide
• PubChem CID: 11181544
• Molecular Formula: C36H36O10P2
• Molecular Weight: 690.62 g/mol
• Exact Mass: 690.18
• IUPAC Name: 3-[(1S,2R,5R,6S)-6-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-2,5-bis(phenylmethoxy)cyclohex-3-en-1-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide
• SMILES: O=P1(O[C@@H]2[C@@H](OP3(=O)OCc4ccccc4CO3)[C@H](OCc3ccccc3)C=C[C@H]2OCc2ccccc2)OCc2ccccc2CO1
• InChI: InChI=1S/C36H36O10P2/c37-47(41-23-29-15-7-8-16-30(29)24-42-47)45-35-33(39-21-27-11-3-1-4-12-27)19-20-34(40-22-28-13-5-2-6-14-28)36(35)46-48(38)43-25-31-17-9-10-18-32(31)26-44-48/h1-20,33-36H,21-26H2/t33-,34-,35+,36+/m1/s1
• InChIKey: XPMINOQHTDUFRK-NWJWHWDBSA-N
• XLogP: 8.21
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.62
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,5R,6S)-6-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-2,5-bis(phenylmethoxy)cyclohex-3-en-1-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide?

The IUPAC name of 3-[(1S,2R,5R,6S)-6-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-2,5-bis(phenylmethoxy)cyclohex-3-en-1-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide (CID 11181544) is 3-[(1S,2R,5R,6S)-6-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-2,5-bis(phenylmethoxy)cyclohex-3-en-1-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide.

What is the SMILES notation for 3-[(1S,2R,5R,6S)-6-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-2,5-bis(phenylmethoxy)cyclohex-3-en-1-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide?

The canonical SMILES for 3-[(1S,2R,5R,6S)-6-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-2,5-bis(phenylmethoxy)cyclohex-3-en-1-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide is O=P1(O[C@@H]2[C@@H](OP3(=O)OCc4ccccc4CO3)[C@H](OCc3ccccc3)C=C[C@H]2OCc2ccccc2)OCc2ccccc2CO1.

What is the InChIKey of 3-[(1S,2R,5R,6S)-6-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-2,5-bis(phenylmethoxy)cyclohex-3-en-1-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide?

The InChIKey is XPMINOQHTDUFRK-NWJWHWDBSA-N. The full InChI is InChI=1S/C36H36O10P2/c37-47(41-23-29-15-7-8-16-30(29)24-42-47)45-35-33(39-21-27-11-3-1-4-12-27)19-20-34(40-22-28-13-5-2-6-14-28)36(35)46-48(38)43-25-31-17-9-10-18-32(31)26-44-48/h1-20,33-36H,21-26H2/t33-,34-,35+,36+/m1/s1.

What are the key properties of 3-[(1S,2R,5R,6S)-6-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-2,5-bis(phenylmethoxy)cyclohex-3-en-1-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide?

3-[(1S,2R,5R,6S)-6-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-2,5-bis(phenylmethoxy)cyclohex-3-en-1-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide has a molecular weight of 690.62 g/mol, XLogP of 8.21, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2R,5R,6S)-6-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-2,5-bis(phenylmethoxy)cyclohex-3-en-1-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide is sourced from PubChem (CID 11181544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).