2-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid

C40H68O10 — CID 21014222

IUPAC2-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid
SMILESCO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)C(C(C)C(=O)O)O2)O[C@]2(OC(C)(C3CCC(C)(C4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)CC2C)[C@H]1C
InChIInChI=1S/C40H68O10/c1-21-12-13-28(45-33(21)26(6)36(41)42)18-29-19-30(44-11)27(7)40(47-29)25(5)20-38(9,50-40)32-14-15-37(8,48-32)35-23(3)17-31(46-35)34-22(2)16-24(4)39(10,43)49-34/h21-35,43H,12-20H2,1-11H3,(H,41,42)/t21-,22-,23-,24+,25?,26?,27-,28+,29+,30+,31+,32?,33?,34-,35?,37?,38?,39-,40+/m0/s1
InChIKeyZITSQIZMRMDQLE-FWKMWRKHSA-N
MW708.97 g/mol
LogP6.73
Rot. Bonds8

About 2-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid

2-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid (PubChem CID 21014222) has the molecular formula C40H68O10 and a molecular weight of 708.97 g/mol. Its IUPAC name is 2-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid.

Molecular Properties

Compound Name2-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid
PubChem CID21014222
Molecular FormulaC40H68O10
Molecular Weight708.97 g/mol
Exact Mass708.48
IUPAC Name2-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid
SMILESCO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)C(C(C)C(=O)O)O2)O[C@]2(OC(C)(C3CCC(C)(C4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)CC2C)[C@H]1C
InChIInChI=1S/C40H68O10/c1-21-12-13-28(45-33(21)26(6)36(41)42)18-29-19-30(44-11)27(7)40(47-29)25(5)20-38(9,50-40)32-14-15-37(8,48-32)35-23(3)17-31(46-35)34-22(2)16-24(4)39(10,43)49-34/h21-35,43H,12-20H2,1-11H3,(H,41,42)/t21-,22-,23-,24+,25?,26?,27-,28+,29+,30+,31+,32?,33?,34-,35?,37?,38?,39-,40+/m0/s1
InChIKeyZITSQIZMRMDQLE-FWKMWRKHSA-N
XLogP6.73
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.97
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid?
The IUPAC name of 2-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid (CID 21014222) is 2-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid.
What is the SMILES notation for 2-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid?
The canonical SMILES for 2-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid is CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)C(C(C)C(=O)O)O2)O[C@]2(OC(C)(C3CCC(C)(C4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)CC2C)[C@H]1C.
What is the InChIKey of 2-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid?
The InChIKey is ZITSQIZMRMDQLE-FWKMWRKHSA-N. The full InChI is InChI=1S/C40H68O10/c1-21-12-13-28(45-33(21)26(6)36(41)42)18-29-19-30(44-11)27(7)40(47-29)25(5)20-38(9,50-40)32-14-15-37(8,48-32)35-23(3)17-31(46-35)34-22(2)16-24(4)39(10,43)49-34/h21-35,43H,12-20H2,1-11H3,(H,41,42)/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-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid?
2-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid has a molecular weight of 708.97 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R)-6-[[(5R,6S,7R,9R)-2-[5-[(3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-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]propanoic acid is sourced from PubChem (CID 21014222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).