[(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate

C34H60O13 — CID 139583636

About [(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate

[(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate (PubChem CID 139583636) has the molecular formula C34H60O13 and a molecular weight of 676.84 g/mol. Its IUPAC name is [(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate.

Molecular Properties

• Compound Name: [(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
• PubChem CID: 139583636
• Molecular Formula: C34H60O13
• Molecular Weight: 676.84 g/mol
• Exact Mass: 676.40
• IUPAC Name: [(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
• SMILES: CC[C@H](O)[C@H](C)[C@H]1O[C@]2(O[C@H]([C@H](C)C(=O)O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@H](C)[C@H](O)[C@H]2C)[C@@H](C)[C@@H](O)[C@H]1C
• InChI: InChI=1S/C34H60O13/c1-11-22(35)14(2)28-15(3)26(37)18(6)34(46-28)19(7)27(38)16(4)29(47-34)17(5)32(40)45-24-12-23(36)30(20(8)42-24)44-25-13-33(10,41)31(39)21(9)43-25/h14-31,35-39,41H,11-13H2,1-10H3/t14-,15+,16+,17-,18-,19+,20+,21+,22-,23+,24-,25-,26-,27-,28+,29-,30+,31+,33-,34-/m0/s1
• InChIKey: XLQDENIGXYGWCK-FKPCIKMYSA-N
• XLogP: 1.46
• TPSA: 193.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.84
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?

The IUPAC name of [(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate (CID 139583636) is [(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate.

What is the SMILES notation for [(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?

The canonical SMILES for [(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate is CC[C@H](O)[C@H](C)[C@H]1O[C@]2(O[C@H]([C@H](C)C(=O)O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@H](C)[C@H](O)[C@H]2C)[C@@H](C)[C@@H](O)[C@H]1C.

What is the InChIKey of [(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?

The InChIKey is XLQDENIGXYGWCK-FKPCIKMYSA-N. The full InChI is InChI=1S/C34H60O13/c1-11-22(35)14(2)28-15(3)26(37)18(6)34(46-28)19(7)27(38)16(4)29(47-34)17(5)32(40)45-24-12-23(36)30(20(8)42-24)44-25-13-33(10,41)31(39)21(9)43-25/h14-31,35-39,41H,11-13H2,1-10H3/t14-,15+,16+,17-,18-,19+,20+,21+,22-,23+,24-,25-,26-,27-,28+,29-,30+,31+,33-,34-/m0/s1.

What are the key properties of [(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?

[(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate has a molecular weight of 676.84 g/mol, XLogP of 1.46, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate is sourced from PubChem (CID 139583636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).