2-[6-[[(2S,5R)-2-[(5S)-5-[5-[(6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate

C40H67O11- — CID 146158469

About 2-[6-[[(2S,5R)-2-[(5S)-5-[5-[(6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate

2-[6-[[(2S,5R)-2-[(5S)-5-[5-[(6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate (PubChem CID 146158469) has the molecular formula C40H67O11- and a molecular weight of 723.96 g/mol. Its IUPAC name is 2-[6-[[(2S,5R)-2-[(5S)-5-[5-[(6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate.

Molecular Properties

• Compound Name: 2-[6-[[(2S,5R)-2-[(5S)-5-[5-[(6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate
• PubChem CID: 146158469
• Molecular Formula: C40H67O11-
• Molecular Weight: 723.96 g/mol
• Exact Mass: 723.47
• IUPAC Name: 2-[6-[[(2S,5R)-2-[(5S)-5-[5-[(6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate
• SMILES: COC1CC(CC2CCC(C)C(C(C)C(=O)[O-])O2)O[C@]2(O[C@](C)(C3CC[C@@](C)(C4OC(C5O[C@@](O)(CO)C(C)CC5C)CC4C)O3)CC2C)C1C
• InChI: InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/p-1/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,37-,38-,39-,40+/m0/s1
• InChIKey: DANUORFCFTYTSZ-OBFJTNOUSA-M
• XLogP: 4.37
• TPSA: 145.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.96
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(2S,5R)-2-[(5S)-5-[5-[(6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate?

The IUPAC name of 2-[6-[[(2S,5R)-2-[(5S)-5-[5-[(6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate (CID 146158469) is 2-[6-[[(2S,5R)-2-[(5S)-5-[5-[(6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate.

What is the SMILES notation for 2-[6-[[(2S,5R)-2-[(5S)-5-[5-[(6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate?

The canonical SMILES for 2-[6-[[(2S,5R)-2-[(5S)-5-[5-[(6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate is COC1CC(CC2CCC(C)C(C(C)C(=O)[O-])O2)O[C@]2(O[C@](C)(C3CC[C@@](C)(C4OC(C5O[C@@](O)(CO)C(C)CC5C)CC4C)O3)CC2C)C1C.

What is the InChIKey of 2-[6-[[(2S,5R)-2-[(5S)-5-[5-[(6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate?

The InChIKey is DANUORFCFTYTSZ-OBFJTNOUSA-M. The full InChI is InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/p-1/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,37-,38-,39-,40+/m0/s1.

What are the key properties of 2-[6-[[(2S,5R)-2-[(5S)-5-[5-[(6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate?

2-[6-[[(2S,5R)-2-[(5S)-5-[5-[(6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate has a molecular weight of 723.96 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(2S,5R)-2-[(5S)-5-[5-[(6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate is sourced from PubChem (CID 146158469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).