(3S,4S)-4-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one

C26H32O12 — CID 101470066

About (3S,4S)-4-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one

(3S,4S)-4-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one (PubChem CID 101470066) has the molecular formula C26H32O12 and a molecular weight of 536.53 g/mol. Its IUPAC name is (3S,4S)-4-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one.

Molecular Properties

• Compound Name: (3S,4S)-4-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one
• PubChem CID: 101470066
• Molecular Formula: C26H32O12
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.19
• IUPAC Name: (3S,4S)-4-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one
• SMILES: COc1cc(C(c2ccc(O)c(OC)c2)[C@@H]2COC(=O)[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
• InChI: InChI=1S/C26H32O12/c1-34-18-7-12(3-5-16(18)28)21(13-4-6-17(29)19(8-13)35-2)14-10-36-25(33)15(14)11-37-26-24(32)23(31)22(30)20(9-27)38-26/h3-8,14-15,20-24,26-32H,9-11H2,1-2H3/t14-,15-,20-,22-,23+,24-,26-/m1/s1
• InChIKey: SMIMEBJMBCDXJI-KKQRDYOTSA-N
• XLogP: -0.15
• TPSA: 184.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one?

The IUPAC name of (3S,4S)-4-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one (CID 101470066) is (3S,4S)-4-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one.

What is the SMILES notation for (3S,4S)-4-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one?

The canonical SMILES for (3S,4S)-4-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one is COc1cc(C(c2ccc(O)c(OC)c2)[C@@H]2COC(=O)[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O.

What is the InChIKey of (3S,4S)-4-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one?

The InChIKey is SMIMEBJMBCDXJI-KKQRDYOTSA-N. The full InChI is InChI=1S/C26H32O12/c1-34-18-7-12(3-5-16(18)28)21(13-4-6-17(29)19(8-13)35-2)14-10-36-25(33)15(14)11-37-26-24(32)23(31)22(30)20(9-27)38-26/h3-8,14-15,20-24,26-32H,9-11H2,1-2H3/t14-,15-,20-,22-,23+,24-,26-/m1/s1.

What are the key properties of (3S,4S)-4-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one?

(3S,4S)-4-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one has a molecular weight of 536.53 g/mol, XLogP of -0.15, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one is sourced from PubChem (CID 101470066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).