[2-[[6-[[3,5-dihydroxy-2-(methoxymethyl)-6-methyloxan-4-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-[[4-ethyl-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-6-(hydroxymethyl)-3-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]oxan-4-yl]methyl 2,3-dihydroxypropyl hydroxy phosphite

C47H87O27P — CID 89296919

About [2-[[6-[[3,5-dihydroxy-2-(methoxymethyl)-6-methyloxan-4-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-[[4-ethyl-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-6-(hydroxymethyl)-3-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]oxan-4-yl]methyl 2,3-dihydroxypropyl hydroxy phosphite

[2-[[6-[[3,5-dihydroxy-2-(methoxymethyl)-6-methyloxan-4-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-[[4-ethyl-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-6-(hydroxymethyl)-3-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]oxan-4-yl]methyl 2,3-dihydroxypropyl hydroxy phosphite (PubChem CID 89296919) has the molecular formula C47H87O27P and a molecular weight of 1115.16 g/mol. Its IUPAC name is [2-[[6-[[3,5-dihydroxy-2-(methoxymethyl)-6-methyloxan-4-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-[[4-ethyl-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-6-(hydroxymethyl)-3-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]oxan-4-yl]methyl 2,3-dihydroxypropyl hydroxy phosphite.

Molecular Properties

• Compound Name: [2-[[6-[[3,5-dihydroxy-2-(methoxymethyl)-6-methyloxan-4-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-[[4-ethyl-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-6-(hydroxymethyl)-3-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]oxan-4-yl]methyl 2,3-dihydroxypropyl hydroxy phosphite
• PubChem CID: 89296919
• Molecular Formula: C47H87O27P
• Molecular Weight: 1115.16 g/mol
• Exact Mass: 1114.52
• IUPAC Name: [2-[[6-[[3,5-dihydroxy-2-(methoxymethyl)-6-methyloxan-4-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-[[4-ethyl-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-6-(hydroxymethyl)-3-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]oxan-4-yl]methyl 2,3-dihydroxypropyl hydroxy phosphite
• SMILES: CCC1C(CO)CC(COCC2C(CO)OC(COCC3C(CO)OC(COCC4C(O)C(C)OC(COC)C4O)C(O)C3O)C(OCC3CC(CO)C(O)C(O)C3O)C2COP(OO)OCC(O)CO)C(O)C1O
• InChI: InChI=1S/C47H87O27P/c1-4-28-23(7-48)5-25(40(56)43(28)59)12-65-15-29-30(18-70-75(74-63)69-14-27(53)9-50)47(68-13-26-6-24(8-49)39(55)46(62)41(26)57)37(73-33(29)10-51)21-66-16-31-34(11-52)72-36(45(61)44(31)60)20-67-17-32-38(54)22(2)71-35(19-64-3)42(32)58/h22-63H,4-21H2,1-3H3
• InChIKey: NWIYRCQOYKLUSM-UHFFFAOYSA-N
• XLogP: -5.53
• TPSA: 425.21 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.16
LogP ≤ 5	-5.53
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[6-[[3,5-dihydroxy-2-(methoxymethyl)-6-methyloxan-4-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-[[4-ethyl-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-6-(hydroxymethyl)-3-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]oxan-4-yl]methyl 2,3-dihydroxypropyl hydroxy phosphite?

The IUPAC name of [2-[[6-[[3,5-dihydroxy-2-(methoxymethyl)-6-methyloxan-4-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-[[4-ethyl-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-6-(hydroxymethyl)-3-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]oxan-4-yl]methyl 2,3-dihydroxypropyl hydroxy phosphite (CID 89296919) is [2-[[6-[[3,5-dihydroxy-2-(methoxymethyl)-6-methyloxan-4-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-[[4-ethyl-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-6-(hydroxymethyl)-3-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]oxan-4-yl]methyl 2,3-dihydroxypropyl hydroxy phosphite.

What is the SMILES notation for [2-[[6-[[3,5-dihydroxy-2-(methoxymethyl)-6-methyloxan-4-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-[[4-ethyl-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-6-(hydroxymethyl)-3-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]oxan-4-yl]methyl 2,3-dihydroxypropyl hydroxy phosphite?

The canonical SMILES for [2-[[6-[[3,5-dihydroxy-2-(methoxymethyl)-6-methyloxan-4-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-[[4-ethyl-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-6-(hydroxymethyl)-3-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]oxan-4-yl]methyl 2,3-dihydroxypropyl hydroxy phosphite is CCC1C(CO)CC(COCC2C(CO)OC(COCC3C(CO)OC(COCC4C(O)C(C)OC(COC)C4O)C(O)C3O)C(OCC3CC(CO)C(O)C(O)C3O)C2COP(OO)OCC(O)CO)C(O)C1O.

What is the InChIKey of [2-[[6-[[3,5-dihydroxy-2-(methoxymethyl)-6-methyloxan-4-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-[[4-ethyl-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-6-(hydroxymethyl)-3-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]oxan-4-yl]methyl 2,3-dihydroxypropyl hydroxy phosphite?

The InChIKey is NWIYRCQOYKLUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H87O27P/c1-4-28-23(7-48)5-25(40(56)43(28)59)12-65-15-29-30(18-70-75(74-63)69-14-27(53)9-50)47(68-13-26-6-24(8-49)39(55)46(62)41(26)57)37(73-33(29)10-51)21-66-16-31-34(11-52)72-36(45(61)44(31)60)20-67-17-32-38(54)22(2)71-35(19-64-3)42(32)58/h22-63H,4-21H2,1-3H3.

What are the key properties of [2-[[6-[[3,5-dihydroxy-2-(methoxymethyl)-6-methyloxan-4-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-[[4-ethyl-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-6-(hydroxymethyl)-3-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]oxan-4-yl]methyl 2,3-dihydroxypropyl hydroxy phosphite?

[2-[[6-[[3,5-dihydroxy-2-(methoxymethyl)-6-methyloxan-4-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-[[4-ethyl-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-6-(hydroxymethyl)-3-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]oxan-4-yl]methyl 2,3-dihydroxypropyl hydroxy phosphite has a molecular weight of 1115.16 g/mol, XLogP of -5.53, 30 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6-[[3,5-dihydroxy-2-(methoxymethyl)-6-methyloxan-4-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-[[4-ethyl-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-6-(hydroxymethyl)-3-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]oxan-4-yl]methyl 2,3-dihydroxypropyl hydroxy phosphite is sourced from PubChem (CID 89296919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).