(2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol

C35H50O16 — CID 162956914

About (2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol

(2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol (PubChem CID 162956914) has the molecular formula C35H50O16 and a molecular weight of 726.77 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol
• PubChem CID: 162956914
• Molecular Formula: C35H50O16
• Molecular Weight: 726.77 g/mol
• Exact Mass: 726.31
• IUPAC Name: (2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol
• SMILES: OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](O[C@H](CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C35H50O16/c36-16-34(44)18-47-32(29(34)42)46-15-25-26(40)27(41)28(51-33-30(43)35(45,17-37)19-48-33)31(50-25)49-24(14-9-21-7-12-23(39)13-8-21)4-2-1-3-20-5-10-22(38)11-6-20/h5-8,10-13,24-33,36-45H,1-4,9,14-19H2/t24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35-/m1/s1
• InChIKey: ZYZHMHXSPPAVCD-QZDOCVHASA-N
• XLogP: -1.44
• TPSA: 257.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.77
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol?

The IUPAC name of (2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol (CID 162956914) is (2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol?

The canonical SMILES for (2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol is OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](O[C@H](CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of (2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol?

The InChIKey is ZYZHMHXSPPAVCD-QZDOCVHASA-N. The full InChI is InChI=1S/C35H50O16/c36-16-34(44)18-47-32(29(34)42)46-15-25-26(40)27(41)28(51-33-30(43)35(45,17-37)19-48-33)31(50-25)49-24(14-9-21-7-12-23(39)13-8-21)4-2-1-3-20-5-10-22(38)11-6-20/h5-8,10-13,24-33,36-45H,1-4,9,14-19H2/t24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35-/m1/s1.

What are the key properties of (2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol?

(2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol has a molecular weight of 726.77 g/mol, XLogP of -1.44, 17 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol is sourced from PubChem (CID 162956914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).