(2S,3R,7R,8R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,8,10,12-tetramethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

C28H50O9 — CID 143438884

About (2S,3R,7R,8R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,8,10,12-tetramethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

(2S,3R,7R,8R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,8,10,12-tetramethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (PubChem CID 143438884) has the molecular formula C28H50O9 and a molecular weight of 530.70 g/mol. Its IUPAC name is (2S,3R,7R,8R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,8,10,12-tetramethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one.

Molecular Properties

• Compound Name: (2S,3R,7R,8R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,8,10,12-tetramethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
• PubChem CID: 143438884
• Molecular Formula: C28H50O9
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.35
• IUPAC Name: (2S,3R,7R,8R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,8,10,12-tetramethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
• SMILES: CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)C[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)C[C@@]2(C)CC(C)C(O2)[C@@H]1C
• InChI: InChI=1S/C28H50O9/c1-10-20(29)28(8,32)25-17(4)23-16(3)13-26(6,37-23)12-15(2)19(11-21(30)36-25)35-22-14-27(7,33-9)24(31)18(5)34-22/h15-20,22-25,29,31-32H,10-14H2,1-9H3/t15-,16?,17+,18?,19-,20-,22+,23?,24+,25-,26+,27?,28-/m1/s1
• InChIKey: LMWCTWGIVSFNKW-PRHGTZHRSA-N
• XLogP: 2.96
• TPSA: 123.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3R,7R,8R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,8,10,12-tetramethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The IUPAC name of (2S,3R,7R,8R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,8,10,12-tetramethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (CID 143438884) is (2S,3R,7R,8R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,8,10,12-tetramethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one.

What is the SMILES notation for (2S,3R,7R,8R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,8,10,12-tetramethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The canonical SMILES for (2S,3R,7R,8R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,8,10,12-tetramethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one is CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)C[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)C[C@@]2(C)CC(C)C(O2)[C@@H]1C.

What is the InChIKey of (2S,3R,7R,8R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,8,10,12-tetramethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The InChIKey is LMWCTWGIVSFNKW-PRHGTZHRSA-N. The full InChI is InChI=1S/C28H50O9/c1-10-20(29)28(8,32)25-17(4)23-16(3)13-26(6,37-23)12-15(2)19(11-21(30)36-25)35-22-14-27(7,33-9)24(31)18(5)34-22/h15-20,22-25,29,31-32H,10-14H2,1-9H3/t15-,16?,17+,18?,19-,20-,22+,23?,24+,25-,26+,27?,28-/m1/s1.

What are the key properties of (2S,3R,7R,8R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,8,10,12-tetramethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

(2S,3R,7R,8R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,8,10,12-tetramethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one has a molecular weight of 530.70 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,7R,8R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,8,10,12-tetramethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one is sourced from PubChem (CID 143438884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).