(2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid

C21H30O9 — CID 154497071

IUPAC(2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid
SMILESCC1=C2C[C@@H]([C@@H](C)C(=O)O)[C@H](C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2CCC1
InChIInChI=1S/C21H30O9/c1-9-4-3-5-11-6-14(13(7-12(9)11)10(2)19(26)27)20(28)30-21-18(25)17(24)16(23)15(8-22)29-21/h6,10,13-18,21-25H,3-5,7-8H2,1-2H3,(H,26,27)/t10-,13+,14-,15-,16-,17+,18-,21+/m1/s1
InChIKeyKRIIHCDVUZEPQL-ZNPKIPCHSA-N
MW426.46 g/mol
LogP0.11
Rot. Bonds5

About (2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid

(2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid (PubChem CID 154497071) has the molecular formula C21H30O9 and a molecular weight of 426.46 g/mol. Its IUPAC name is (2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid
PubChem CID154497071
Molecular FormulaC21H30O9
Molecular Weight426.46 g/mol
Exact Mass426.19
IUPAC Name(2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid
SMILESCC1=C2C[C@@H]([C@@H](C)C(=O)O)[C@H](C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2CCC1
InChIInChI=1S/C21H30O9/c1-9-4-3-5-11-6-14(13(7-12(9)11)10(2)19(26)27)20(28)30-21-18(25)17(24)16(23)15(8-22)29-21/h6,10,13-18,21-25H,3-5,7-8H2,1-2H3,(H,26,27)/t10-,13+,14-,15-,16-,17+,18-,21+/m1/s1
InChIKeyKRIIHCDVUZEPQL-ZNPKIPCHSA-N
XLogP0.11
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 50.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid with MolForge

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Related Compounds

7-Epi-12-hydroxyjasmonic acid glucoside
CID 6123144
2-[(1R,2R)-3-oxo-2-[(Z)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
CID 24066896
Tuberonic acid glucoside
CID 5281204
Lyngbouilloside
CID 10371085
Methyl 7-epi-12-hydroxyjasmonate glucoside
CID 131751189
Pravastatin-glucuronide
CID 169502064
Ethyl 7-epi-12-hydroxyjasmonate glucoside
CID 131751966
methyl (1S,2S,6S,8aR)-2-[3-[(2S,3R,4R)-2,4-dimethyl-5-oxooxolan-3-yl]propanoyl]-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 145975702
methyl (1S,2S,6S,8aR)-2-[3-[(2S,3R,4S)-2,4-dimethyl-5-oxooxolan-3-yl]propanoyl]-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 145977237
Thermozeaxanthin-15
CID 101196444
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
CID 101196445
Thermozeaxanthin-13
CID 162873137

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid?
The IUPAC name of (2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid (CID 154497071) is (2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid is CC1=C2C[C@@H]([C@@H](C)C(=O)O)[C@H](C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2CCC1.
What is the InChIKey of (2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid?
The InChIKey is KRIIHCDVUZEPQL-ZNPKIPCHSA-N. The full InChI is InChI=1S/C21H30O9/c1-9-4-3-5-11-6-14(13(7-12(9)11)10(2)19(26)27)20(28)30-21-18(25)17(24)16(23)15(8-22)29-21/h6,10,13-18,21-25H,3-5,7-8H2,1-2H3,(H,26,27)/t10-,13+,14-,15-,16-,17+,18-,21+/m1/s1.
What are the key properties of (2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid?
(2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid has a molecular weight of 426.46 g/mol, XLogP of 0.11, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid is sourced from PubChem (CID 154497071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).