butyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate

C23H36O5 — CID 121291451

IUPACbutyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)c1cc(O)c([C@@H]2C[C@H](O)CC[C@H]2C(C)C)c(O)c1
InChIInChI=1S/C23H36O5/c1-6-7-10-28-22(27)23(4,5)15-11-19(25)21(20(26)12-15)18-13-16(24)8-9-17(18)14(2)3/h11-12,14,16-18,24-26H,6-10,13H2,1-5H3/t16-,17+,18-/m1/s1
InChIKeyOPCSAMQYBSMJGY-FGTMMUONSA-N
MW392.54 g/mol
LogP4.62
Rot. Bonds7

About butyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate

butyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate (PubChem CID 121291451) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is butyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namebutyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate
PubChem CID121291451
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namebutyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)c1cc(O)c([C@@H]2C[C@H](O)CC[C@H]2C(C)C)c(O)c1
InChIInChI=1S/C23H36O5/c1-6-7-10-28-22(27)23(4,5)15-11-19(25)21(20(26)12-15)18-13-16(24)8-9-17(18)14(2)3/h11-12,14,16-18,24-26H,6-10,13H2,1-5H3/t16-,17+,18-/m1/s1
InChIKeyOPCSAMQYBSMJGY-FGTMMUONSA-N
XLogP4.62
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 butyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate?
The IUPAC name of butyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate (CID 121291451) is butyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for butyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate?
The canonical SMILES for butyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate is CCCCOC(=O)C(C)(C)c1cc(O)c([C@@H]2C[C@H](O)CC[C@H]2C(C)C)c(O)c1.
What is the InChIKey of butyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate?
The InChIKey is OPCSAMQYBSMJGY-FGTMMUONSA-N. The full InChI is InChI=1S/C23H36O5/c1-6-7-10-28-22(27)23(4,5)15-11-19(25)21(20(26)12-15)18-13-16(24)8-9-17(18)14(2)3/h11-12,14,16-18,24-26H,6-10,13H2,1-5H3/t16-,17+,18-/m1/s1.
What are the key properties of butyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate?
butyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate has a molecular weight of 392.54 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3,5-dihydroxy-4-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 121291451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).