(2S,3S,4S,5S)-2,3,4,5-tetramethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-1-ol

C20H40O11 — CID 163409526

About (2S,3S,4S,5S)-2,3,4,5-tetramethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-1-ol

(2S,3S,4S,5S)-2,3,4,5-tetramethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-1-ol (PubChem CID 163409526) has the molecular formula C20H40O11 and a molecular weight of 456.53 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2,3,4,5-tetramethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-1-ol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-2,3,4,5-tetramethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-1-ol
• PubChem CID: 163409526
• Molecular Formula: C20H40O11
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.26
• IUPAC Name: (2S,3S,4S,5S)-2,3,4,5-tetramethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-1-ol
• SMILES: COC[C@H]1O[C@@H](OC[C@H](OC)[C@H](OC)[C@@H](OC)[C@H](CO)OC)[C@H](OC)[C@@H](OC)[C@@H]1OC
• InChI: InChI=1S/C20H40O11/c1-22-10-14-17(27-6)18(28-7)19(29-8)20(31-14)30-11-13(24-3)16(26-5)15(25-4)12(9-21)23-2/h12-21H,9-11H2,1-8H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1
• InChIKey: MJSBRWCQPMCOBC-HTYYFBMYSA-N
• XLogP: -0.53
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2,3,4,5-tetramethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-1-ol?

The IUPAC name of (2S,3S,4S,5S)-2,3,4,5-tetramethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-1-ol (CID 163409526) is (2S,3S,4S,5S)-2,3,4,5-tetramethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-1-ol.

What is the SMILES notation for (2S,3S,4S,5S)-2,3,4,5-tetramethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-1-ol?

The canonical SMILES for (2S,3S,4S,5S)-2,3,4,5-tetramethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-1-ol is COC[C@H]1O[C@@H](OC[C@H](OC)[C@H](OC)[C@@H](OC)[C@H](CO)OC)[C@H](OC)[C@@H](OC)[C@@H]1OC.

What is the InChIKey of (2S,3S,4S,5S)-2,3,4,5-tetramethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-1-ol?

The InChIKey is MJSBRWCQPMCOBC-HTYYFBMYSA-N. The full InChI is InChI=1S/C20H40O11/c1-22-10-14-17(27-6)18(28-7)19(29-8)20(31-14)30-11-13(24-3)16(26-5)15(25-4)12(9-21)23-2/h12-21H,9-11H2,1-8H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1.

What are the key properties of (2S,3S,4S,5S)-2,3,4,5-tetramethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-1-ol?

(2S,3S,4S,5S)-2,3,4,5-tetramethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-1-ol has a molecular weight of 456.53 g/mol, XLogP of -0.53, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-2,3,4,5-tetramethoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-1-ol is sourced from PubChem (CID 163409526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).