[(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate

C27H43NO5 — CID 163084995

IUPAC[(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate
SMILESCCCC[C@@H]1CC[C@](CCc2cc(CNC)c(O)c(OC3CCCC3)c2)(OC(C)=O)C[C@H]1O
InChIInChI=1S/C27H43NO5/c1-4-5-8-21-12-14-27(17-24(21)30,33-19(2)29)13-11-20-15-22(18-28-3)26(31)25(16-20)32-23-9-6-7-10-23/h15-16,21,23-24,28,30-31H,4-14,17-18H2,1-3H3/t21-,24-,27+/m1/s1
InChIKeyGTCPZWOWICNBTE-DBTWGZIYSA-N
MW461.64 g/mol
LogP5.02
Rot. Bonds11

About [(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate

[(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate (PubChem CID 163084995) has the molecular formula C27H43NO5 and a molecular weight of 461.64 g/mol. Its IUPAC name is [(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate
PubChem CID163084995
Molecular FormulaC27H43NO5
Molecular Weight461.64 g/mol
Exact Mass461.31
IUPAC Name[(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate
SMILESCCCC[C@@H]1CC[C@](CCc2cc(CNC)c(O)c(OC3CCCC3)c2)(OC(C)=O)C[C@H]1O
InChIInChI=1S/C27H43NO5/c1-4-5-8-21-12-14-27(17-24(21)30,33-19(2)29)13-11-20-15-22(18-28-3)26(31)25(16-20)32-23-9-6-7-10-23/h15-16,21,23-24,28,30-31H,4-14,17-18H2,1-3H3/t21-,24-,27+/m1/s1
InChIKeyGTCPZWOWICNBTE-DBTWGZIYSA-N
XLogP5.02
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate?
The IUPAC name of [(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate (CID 163084995) is [(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate.
What is the SMILES notation for [(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate?
The canonical SMILES for [(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate is CCCC[C@@H]1CC[C@](CCc2cc(CNC)c(O)c(OC3CCCC3)c2)(OC(C)=O)C[C@H]1O.
What is the InChIKey of [(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate?
The InChIKey is GTCPZWOWICNBTE-DBTWGZIYSA-N. The full InChI is InChI=1S/C27H43NO5/c1-4-5-8-21-12-14-27(17-24(21)30,33-19(2)29)13-11-20-15-22(18-28-3)26(31)25(16-20)32-23-9-6-7-10-23/h15-16,21,23-24,28,30-31H,4-14,17-18H2,1-3H3/t21-,24-,27+/m1/s1.
What are the key properties of [(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate?
[(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate has a molecular weight of 461.64 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate is sourced from PubChem (CID 163084995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).