(2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid

C40H68O11 — CID 169281588

IUPAC(2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid
SMILESCOC1C[C@@H](C[C@H]2CC[C@H](C)C([C@@H](C)C(=O)O)O2)O[C@]2(O[C@](C)(C3CC[C@@](C)(C4OC(C5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)C1C
InChIInChI=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)/t21-,22-,23-,24+,25+,26+,27?,28+,29+,30?,31?,32?,33?,34?,35?,37-,38-,39-,40+/m0/s1
InChIKeyDANUORFCFTYTSZ-WFUPCNTBSA-N
MW724.97 g/mol
LogP5.71
Rot. Bonds9

About (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid

(2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid (PubChem CID 169281588) has the molecular formula C40H68O11 and a molecular weight of 724.97 g/mol. Its IUPAC name is (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid
PubChem CID169281588
Molecular FormulaC40H68O11
Molecular Weight724.97 g/mol
Exact Mass724.48
IUPAC Name(2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid
SMILESCOC1C[C@@H](C[C@H]2CC[C@H](C)C([C@@H](C)C(=O)O)O2)O[C@]2(O[C@](C)(C3CC[C@@](C)(C4OC(C5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)C1C
InChIInChI=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)/t21-,22-,23-,24+,25+,26+,27?,28+,29+,30?,31?,32?,33?,34?,35?,37-,38-,39-,40+/m0/s1
InChIKeyDANUORFCFTYTSZ-WFUPCNTBSA-N
XLogP5.71
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.97
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid?
The IUPAC name of (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid (CID 169281588) is (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid.
What is the SMILES notation for (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid?
The canonical SMILES for (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid is COC1C[C@@H](C[C@H]2CC[C@H](C)C([C@@H](C)C(=O)O)O2)O[C@]2(O[C@](C)(C3CC[C@@](C)(C4OC(C5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)C1C.
What is the InChIKey of (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid?
The InChIKey is DANUORFCFTYTSZ-WFUPCNTBSA-N. 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)/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 (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid?
(2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid has a molecular weight of 724.97 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,6R)-6-[[(2S,4R,5R,9R)-2-[(5S)-5-[(3S)-5-[(3S,5R,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]propanoic acid is sourced from PubChem (CID 169281588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).