(1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one

C24H38O13 — CID 162942899

About (1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one

(1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 162942899) has the molecular formula C24H38O13 and a molecular weight of 534.56 g/mol. Its IUPAC name is (1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

• Compound Name: (1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one
• PubChem CID: 162942899
• Molecular Formula: C24H38O13
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.23
• IUPAC Name: (1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one
• SMILES: CC(=O)CC[C@H]1[C@@]2(C)C[C@@H](O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C[C@]1(C)C(=O)O2
• InChI: InChI=1S/C24H38O13/c1-11(26)4-5-14-22(2)6-12(7-23(14,3)37-21(22)31)35-19-17(29)16(28)15(27)13(36-19)8-33-20-18(30)24(32,9-25)10-34-20/h12-20,25,27-30,32H,4-10H2,1-3H3/t12-,13+,14+,15+,16-,17+,18-,19+,20+,22-,23+,24+/m0/s1
• InChIKey: UKQWHHRWCGTADL-RJIUYECYSA-N
• XLogP: -2.26
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one?

The IUPAC name of (1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one (CID 162942899) is (1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one.

What is the SMILES notation for (1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one?

The canonical SMILES for (1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one is CC(=O)CC[C@H]1[C@@]2(C)C[C@@H](O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C[C@]1(C)C(=O)O2.

What is the InChIKey of (1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one?

The InChIKey is UKQWHHRWCGTADL-RJIUYECYSA-N. The full InChI is InChI=1S/C24H38O13/c1-11(26)4-5-14-22(2)6-12(7-23(14,3)37-21(22)31)35-19-17(29)16(28)15(27)13(36-19)8-33-20-18(30)24(32,9-25)10-34-20/h12-20,25,27-30,32H,4-10H2,1-3H3/t12-,13+,14+,15+,16-,17+,18-,19+,20+,22-,23+,24+/m0/s1.

What are the key properties of (1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one?

(1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 534.56 g/mol, XLogP of -2.26, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 162942899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).