1,6-dihydroxy-3,8-bis(hydroxymethyl)-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,9-dioxatricyclo[5.3.1.12,6]dodecane-11,12-dione

C26H40O20 — CID 132550406

About 1,6-dihydroxy-3,8-bis(hydroxymethyl)-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,9-dioxatricyclo[5.3.1.12,6]dodecane-11,12-dione

1,6-dihydroxy-3,8-bis(hydroxymethyl)-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,9-dioxatricyclo[5.3.1.12,6]dodecane-11,12-dione (PubChem CID 132550406) has the molecular formula C26H40O20 and a molecular weight of 672.59 g/mol. Its IUPAC name is 1,6-dihydroxy-3,8-bis(hydroxymethyl)-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,9-dioxatricyclo[5.3.1.12,6]dodecane-11,12-dione.

Molecular Properties

• Compound Name: 1,6-dihydroxy-3,8-bis(hydroxymethyl)-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,9-dioxatricyclo[5.3.1.12,6]dodecane-11,12-dione
• PubChem CID: 132550406
• Molecular Formula: C26H40O20
• Molecular Weight: 672.59 g/mol
• Exact Mass: 672.21
• IUPAC Name: 1,6-dihydroxy-3,8-bis(hydroxymethyl)-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,9-dioxatricyclo[5.3.1.12,6]dodecane-11,12-dione
• SMILES: O=C1C2C(CO)OC(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C1(O)C1C(=O)C2(O)C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC1CO
• InChI: InChI=1S/C26H40O20/c27-1-7-13-21(37)26(40,11(43-7)5-41-23-19(35)17(33)15(31)9(3-29)45-23)14-8(2-28)44-12(25(13,39)22(14)38)6-42-24-20(36)18(34)16(32)10(4-30)46-24/h7-20,23-24,27-36,39-40H,1-6H2/t7?,8?,9-,10-,11?,12?,13?,14?,15-,16-,17+,18+,19-,20-,23-,24-,25?,26?/m1/s1
• InChIKey: CBXAROUQFPXJPD-WABSWLOMSA-N
• XLogP: -9.01
• TPSA: 332.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.59
LogP ≤ 5	-9.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-3,8-bis(hydroxymethyl)-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,9-dioxatricyclo[5.3.1.12,6]dodecane-11,12-dione?

The IUPAC name of 1,6-dihydroxy-3,8-bis(hydroxymethyl)-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,9-dioxatricyclo[5.3.1.12,6]dodecane-11,12-dione (CID 132550406) is 1,6-dihydroxy-3,8-bis(hydroxymethyl)-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,9-dioxatricyclo[5.3.1.12,6]dodecane-11,12-dione.

What is the SMILES notation for 1,6-dihydroxy-3,8-bis(hydroxymethyl)-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,9-dioxatricyclo[5.3.1.12,6]dodecane-11,12-dione?

The canonical SMILES for 1,6-dihydroxy-3,8-bis(hydroxymethyl)-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,9-dioxatricyclo[5.3.1.12,6]dodecane-11,12-dione is O=C1C2C(CO)OC(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C1(O)C1C(=O)C2(O)C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC1CO.

What is the InChIKey of 1,6-dihydroxy-3,8-bis(hydroxymethyl)-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,9-dioxatricyclo[5.3.1.12,6]dodecane-11,12-dione?

The InChIKey is CBXAROUQFPXJPD-WABSWLOMSA-N. The full InChI is InChI=1S/C26H40O20/c27-1-7-13-21(37)26(40,11(43-7)5-41-23-19(35)17(33)15(31)9(3-29)45-23)14-8(2-28)44-12(25(13,39)22(14)38)6-42-24-20(36)18(34)16(32)10(4-30)46-24/h7-20,23-24,27-36,39-40H,1-6H2/t7?,8?,9-,10-,11?,12?,13?,14?,15-,16-,17+,18+,19-,20-,23-,24-,25?,26?/m1/s1.

What are the key properties of 1,6-dihydroxy-3,8-bis(hydroxymethyl)-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,9-dioxatricyclo[5.3.1.12,6]dodecane-11,12-dione?

1,6-dihydroxy-3,8-bis(hydroxymethyl)-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,9-dioxatricyclo[5.3.1.12,6]dodecane-11,12-dione has a molecular weight of 672.59 g/mol, XLogP of -9.01, 10 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6-dihydroxy-3,8-bis(hydroxymethyl)-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,9-dioxatricyclo[5.3.1.12,6]dodecane-11,12-dione is sourced from PubChem (CID 132550406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).