(2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid

C26H42O13 — CID 118247507

About (2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid

(2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid (PubChem CID 118247507) has the molecular formula C26H42O13 and a molecular weight of 562.61 g/mol. Its IUPAC name is (2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid
• PubChem CID: 118247507
• Molecular Formula: C26H42O13
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.26
• IUPAC Name: (2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid
• SMILES: CC1O[C@@H](OC2[C@H](C)CCC[C@H]2O[C@@H]2OC(CO)[C@H](O)C3O[C@@H](C(=O)O)C4(CCOC32)CC4)[C@@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C26H42O13/c1-11-4-3-5-13(19(11)39-24-18(31)17(30)15(28)12(2)35-24)36-25-21-20(16(29)14(10-27)37-25)38-22(23(32)33)26(6-7-26)8-9-34-21/h11-22,24-25,27-31H,3-10H2,1-2H3,(H,32,33)/t11-,12?,13-,14?,15-,16+,17?,18+,19?,20?,21?,22+,24+,25-/m1/s1
• InChIKey: VVQBNIPENBKPDY-MSDVHOLGSA-N
• XLogP: -1.11
• TPSA: 193.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid?

The IUPAC name of (2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid (CID 118247507) is (2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid.

What is the SMILES notation for (2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid?

The canonical SMILES for (2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid is CC1O[C@@H](OC2[C@H](C)CCC[C@H]2O[C@@H]2OC(CO)[C@H](O)C3O[C@@H](C(=O)O)C4(CCOC32)CC4)[C@@H](O)C(O)[C@@H]1O.

What is the InChIKey of (2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid?

The InChIKey is VVQBNIPENBKPDY-MSDVHOLGSA-N. The full InChI is InChI=1S/C26H42O13/c1-11-4-3-5-13(19(11)39-24-18(31)17(30)15(28)12(2)35-24)36-25-21-20(16(29)14(10-27)37-25)38-22(23(32)33)26(6-7-26)8-9-34-21/h11-22,24-25,27-31H,3-10H2,1-2H3,(H,32,33)/t11-,12?,13-,14?,15-,16+,17?,18+,19?,20?,21?,22+,24+,25-/m1/s1.

What are the key properties of (2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid?

(2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 562.61 g/mol, XLogP of -1.11, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 118247507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).