[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C56H66Cl2O14 — CID 160920966

About [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 160920966) has the molecular formula C56H66Cl2O14 and a molecular weight of 1034.04 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 160920966
• Molecular Formula: C56H66Cl2O14
• Molecular Weight: 1034.04 g/mol
• Exact Mass: 1032.38
• IUPAC Name: [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CC5(COC5)C4)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.OC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(OC4CC5(COC5)C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C31H37ClO7.C25H29ClO7/c1-5-27-18(2)28(36-19(3)33)30(37-20(4)34)29(39-27)22-8-11-26(32)23(13-22)12-21-6-9-24(10-7-21)38-25-14-31(15-25)16-35-17-31;26-19-6-3-15(24-23(30)22(29)21(28)20(11-27)33-24)8-16(19)7-14-1-4-17(5-2-14)32-18-9-25(10-18)12-31-13-25/h6-11,13,18,25,27-30H,5,12,14-17H2,1-4H3;1-6,8,18,20-24,27-30H,7,9-13H2/t18-,27-,28+,29+,30-;20-,21-,22+,23-,24?/m11/s1
• InChIKey: SSAFFGJGQYVGDL-HZHKVWNASA-N
• XLogP: 7.84
• TPSA: 188.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.04
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 160920966) is [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CC5(COC5)C4)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.OC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(OC4CC5(COC5)C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is SSAFFGJGQYVGDL-HZHKVWNASA-N. The full InChI is InChI=1S/C31H37ClO7.C25H29ClO7/c1-5-27-18(2)28(36-19(3)33)30(37-20(4)34)29(39-27)22-8-11-26(32)23(13-22)12-21-6-9-24(10-7-21)38-25-14-31(15-25)16-35-17-31;26-19-6-3-15(24-23(30)22(29)21(28)20(11-27)33-24)8-16(19)7-14-1-4-17(5-2-14)32-18-9-25(10-18)12-31-13-25/h6-11,13,18,25,27-30H,5,12,14-17H2,1-4H3;1-6,8,18,20-24,27-30H,7,9-13H2/t18-,27-,28+,29+,30-;20-,21-,22+,23-,24?/m11/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1034.04 g/mol, XLogP of 7.84, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 160920966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).