methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate

C25H40O4 — CID 13105178

IUPACmethyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate
SMILESCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCC(=O)OC)c(O)c1
InChIInChI=1S/C25H40O4/c1-5-6-7-8-15-25(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-9-18(22)10-14-24(28)29-4/h11,13,16,18,20,22,26-27H,5-10,12,14-15,17H2,1-4H3/t18-,20+,22+/m0/s1
InChIKeyNUJZGFYICBVQML-CZTZKLFOSA-N
MW404.59 g/mol
LogP5.84
Rot. Bonds10

About methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate

methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate (PubChem CID 13105178) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate
PubChem CID13105178
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Namemethyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate
SMILESCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCC(=O)OC)c(O)c1
InChIInChI=1S/C25H40O4/c1-5-6-7-8-15-25(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-9-18(22)10-14-24(28)29-4/h11,13,16,18,20,22,26-27H,5-10,12,14-15,17H2,1-4H3/t18-,20+,22+/m0/s1
InChIKeyNUJZGFYICBVQML-CZTZKLFOSA-N
XLogP5.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate?
The IUPAC name of methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate (CID 13105178) is methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate is CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCC(=O)OC)c(O)c1.
What is the InChIKey of methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate?
The InChIKey is NUJZGFYICBVQML-CZTZKLFOSA-N. The full InChI is InChI=1S/C25H40O4/c1-5-6-7-8-15-25(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-9-18(22)10-14-24(28)29-4/h11,13,16,18,20,22,26-27H,5-10,12,14-15,17H2,1-4H3/t18-,20+,22+/m0/s1.
What are the key properties of methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate?
methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate has a molecular weight of 404.59 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,2R,4R)-4-hydroxy-2-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexyl]propanoate is sourced from PubChem (CID 13105178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).