[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate

C18H26O6 — CID 25127487

IUPAC[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OC2OC[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H26O6/c1-10(2)8-12-4-6-13(7-5-12)11(3)17(22)24-18-16(21)15(20)14(19)9-23-18/h4-7,10-11,14-16,18-21H,8-9H2,1-3H3/t11?,14-,15+,16-,18?/m1/s1
InChIKeyCAELOEOHXHJTIC-FKYNKNMOSA-N
MW338.40 g/mol
LogP0.97
Rot. Bonds5

About [(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate

[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 25127487) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is [(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID25127487
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OC2OC[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H26O6/c1-10(2)8-12-4-6-13(7-5-12)11(3)17(22)24-18-16(21)15(20)14(19)9-23-18/h4-7,10-11,14-16,18-21H,8-9H2,1-3H3/t11?,14-,15+,16-,18?/m1/s1
InChIKeyCAELOEOHXHJTIC-FKYNKNMOSA-N
XLogP0.97
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate (CID 25127487) is [(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)OC2OC[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of [(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is CAELOEOHXHJTIC-FKYNKNMOSA-N. The full InChI is InChI=1S/C18H26O6/c1-10(2)8-12-4-6-13(7-5-12)11(3)17(22)24-18-16(21)15(20)14(19)9-23-18/h4-7,10-11,14-16,18-21H,8-9H2,1-3H3/t11?,14-,15+,16-,18?/m1/s1.
What are the key properties of [(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate?
[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 338.40 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 25127487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).