(1R,2S,3S,4R,5R,6S)-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol

C36H38O12P2 — CID 11297106

About (1R,2S,3S,4R,5R,6S)-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol

(1R,2S,3S,4R,5R,6S)-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol (PubChem CID 11297106) has the molecular formula C36H38O12P2 and a molecular weight of 724.64 g/mol. Its IUPAC name is (1R,2S,3S,4R,5R,6S)-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3S,4R,5R,6S)-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol
• PubChem CID: 11297106
• Molecular Formula: C36H38O12P2
• Molecular Weight: 724.64 g/mol
• Exact Mass: 724.18
• IUPAC Name: (1R,2S,3S,4R,5R,6S)-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol
• SMILES: O=P1(O[C@H]2[C@H](OP3(=O)OCc4ccccc4CO3)[C@@H](OCc3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2OCc2ccccc2)OCc2ccccc2CO1
• InChI: InChI=1S/C36H38O12P2/c37-31-32(38)34(42-20-26-13-5-2-6-14-26)36(48-50(40)45-23-29-17-9-10-18-30(29)24-46-50)35(33(31)41-19-25-11-3-1-4-12-25)47-49(39)43-21-27-15-7-8-16-28(27)22-44-49/h1-18,31-38H,19-24H2/t31-,32+,33-,34-,35+,36+/m0/s1
• InChIKey: NWJHLCUAEJPXPT-JGWITIFNSA-N
• XLogP: 6.37
• TPSA: 148.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.64
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5R,6S)-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol?

The IUPAC name of (1R,2S,3S,4R,5R,6S)-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol (CID 11297106) is (1R,2S,3S,4R,5R,6S)-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol.

What is the SMILES notation for (1R,2S,3S,4R,5R,6S)-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol?

The canonical SMILES for (1R,2S,3S,4R,5R,6S)-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol is O=P1(O[C@H]2[C@H](OP3(=O)OCc4ccccc4CO3)[C@@H](OCc3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2OCc2ccccc2)OCc2ccccc2CO1.

What is the InChIKey of (1R,2S,3S,4R,5R,6S)-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol?

The InChIKey is NWJHLCUAEJPXPT-JGWITIFNSA-N. The full InChI is InChI=1S/C36H38O12P2/c37-31-32(38)34(42-20-26-13-5-2-6-14-26)36(48-50(40)45-23-29-17-9-10-18-30(29)24-46-50)35(33(31)41-19-25-11-3-1-4-12-25)47-49(39)43-21-27-15-7-8-16-28(27)22-44-49/h1-18,31-38H,19-24H2/t31-,32+,33-,34-,35+,36+/m0/s1.

What are the key properties of (1R,2S,3S,4R,5R,6S)-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol?

(1R,2S,3S,4R,5R,6S)-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol has a molecular weight of 724.64 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4R,5R,6S)-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol is sourced from PubChem (CID 11297106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).