(2R)-2-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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

C39H64O10 — CID 177409006

IUPAC(2R)-2-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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@H]([C@@H](C)C(=O)O)O2)OC2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5OC(=O)C(C)CC5C)C[C@@H]4C)O3)CC2C)[C@@H]1C
InChIInChI=1S/C39H64O10/c1-20-11-12-27(44-32(20)25(6)35(40)41)17-28-18-29(43-10)26(7)39(47-28)24(5)19-38(9,49-39)31-13-14-37(8,48-31)34-22(3)16-30(45-34)33-21(2)15-23(4)36(42)46-33/h20-34H,11-19H2,1-10H3,(H,40,41)/t20-,21?,22-,23?,24?,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,37-,38-,39?/m0/s1
InChIKeyWSUOFJDFFABFLV-NCJAYIRXSA-N
MW692.93 g/mol
LogP6.55
Rot. Bonds8

About (2R)-2-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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 177409006) has the molecular formula C39H64O10 and a molecular weight of 692.93 g/mol. Its IUPAC name is (2R)-2-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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 CID177409006
Molecular FormulaC39H64O10
Molecular Weight692.93 g/mol
Exact Mass692.45
IUPAC Name(2R)-2-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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@H]([C@@H](C)C(=O)O)O2)OC2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5OC(=O)C(C)CC5C)C[C@@H]4C)O3)CC2C)[C@@H]1C
InChIInChI=1S/C39H64O10/c1-20-11-12-27(44-32(20)25(6)35(40)41)17-28-18-29(43-10)26(7)39(47-28)24(5)19-38(9,49-39)31-13-14-37(8,48-31)34-22(3)16-30(45-34)33-21(2)15-23(4)36(42)46-33/h20-34H,11-19H2,1-10H3,(H,40,41)/t20-,21?,22-,23?,24?,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,37-,38-,39?/m0/s1
InChIKeyWSUOFJDFFABFLV-NCJAYIRXSA-N
XLogP6.55
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.93
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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 177409006) is (2R)-2-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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@H]([C@@H](C)C(=O)O)O2)OC2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5OC(=O)C(C)CC5C)C[C@@H]4C)O3)CC2C)[C@@H]1C.
What is the InChIKey of (2R)-2-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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 WSUOFJDFFABFLV-NCJAYIRXSA-N. The full InChI is InChI=1S/C39H64O10/c1-20-11-12-27(44-32(20)25(6)35(40)41)17-28-18-29(43-10)26(7)39(47-28)24(5)19-38(9,49-39)31-13-14-37(8,48-31)34-22(3)16-30(45-34)33-21(2)15-23(4)36(42)46-33/h20-34H,11-19H2,1-10H3,(H,40,41)/t20-,21?,22-,23?,24?,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,37-,38-,39?/m0/s1.
What are the key properties of (2R)-2-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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 692.93 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,3S,6R)-6-[[(2S,4R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S)-3,5-dimethyl-6-oxooxan-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 177409006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).