(3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid

C21H30O6 — CID 122178989

IUPAC(3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid
SMILESCC1(C)CC[C@@H](O)[C@]1(C)c1ccc(C(=O)OCC[C@@](C)(O)CC(=O)O)cc1
InChIInChI=1S/C21H30O6/c1-19(2)10-9-16(22)21(19,4)15-7-5-14(6-8-15)18(25)27-12-11-20(3,26)13-17(23)24/h5-8,16,22,26H,9-13H2,1-4H3,(H,23,24)/t16-,20-,21+/m1/s1
InChIKeyUYLYUHNDNNVOPJ-HBGVWJBISA-N
MW378.47 g/mol
LogP2.90
Rot. Bonds7

About (3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid

(3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid (PubChem CID 122178989) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid
PubChem CID122178989
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid
SMILESCC1(C)CC[C@@H](O)[C@]1(C)c1ccc(C(=O)OCC[C@@](C)(O)CC(=O)O)cc1
InChIInChI=1S/C21H30O6/c1-19(2)10-9-16(22)21(19,4)15-7-5-14(6-8-15)18(25)27-12-11-20(3,26)13-17(23)24/h5-8,16,22,26H,9-13H2,1-4H3,(H,23,24)/t16-,20-,21+/m1/s1
InChIKeyUYLYUHNDNNVOPJ-HBGVWJBISA-N
XLogP2.90
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid?
The IUPAC name of (3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid (CID 122178989) is (3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid?
The canonical SMILES for (3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid is CC1(C)CC[C@@H](O)[C@]1(C)c1ccc(C(=O)OCC[C@@](C)(O)CC(=O)O)cc1.
What is the InChIKey of (3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid?
The InChIKey is UYLYUHNDNNVOPJ-HBGVWJBISA-N. The full InChI is InChI=1S/C21H30O6/c1-19(2)10-9-16(22)21(19,4)15-7-5-14(6-8-15)18(25)27-12-11-20(3,26)13-17(23)24/h5-8,16,22,26H,9-13H2,1-4H3,(H,23,24)/t16-,20-,21+/m1/s1.
What are the key properties of (3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid?
(3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid has a molecular weight of 378.47 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-5-[4-[(1S,5R)-5-hydroxy-1,2,2-trimethylcyclopentyl]benzoyl]oxy-3-methylpentanoic acid is sourced from PubChem (CID 122178989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).