ethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate

C27H37NO5 — CID 70125698

IUPACethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate
SMILESCCOC(=O)CCCCCc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)c(CO)c1)CC2
InChIInChI=1S/C27H37NO5/c1-2-33-27(32)7-5-3-4-6-19-8-9-20-10-12-24(16-22(20)14-19)28-17-26(31)21-11-13-25(30)23(15-21)18-29/h8-9,11,13-15,24,26,28-31H,2-7,10,12,16-18H2,1H3/t24-,26+/m0/s1
InChIKeyCPRQDOPGACUPMN-AZGAKELHSA-N
MW455.60 g/mol
LogP3.73
Rot. Bonds12

About ethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate

ethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate (PubChem CID 70125698) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is ethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate
PubChem CID70125698
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Nameethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate
SMILESCCOC(=O)CCCCCc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)c(CO)c1)CC2
InChIInChI=1S/C27H37NO5/c1-2-33-27(32)7-5-3-4-6-19-8-9-20-10-12-24(16-22(20)14-19)28-17-26(31)21-11-13-25(30)23(15-21)18-29/h8-9,11,13-15,24,26,28-31H,2-7,10,12,16-18H2,1H3/t24-,26+/m0/s1
InChIKeyCPRQDOPGACUPMN-AZGAKELHSA-N
XLogP3.73
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate?
The IUPAC name of ethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate (CID 70125698) is ethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate.
What is the SMILES notation for ethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate?
The canonical SMILES for ethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate is CCOC(=O)CCCCCc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)c(CO)c1)CC2.
What is the InChIKey of ethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate?
The InChIKey is CPRQDOPGACUPMN-AZGAKELHSA-N. The full InChI is InChI=1S/C27H37NO5/c1-2-33-27(32)7-5-3-4-6-19-8-9-20-10-12-24(16-22(20)14-19)28-17-26(31)21-11-13-25(30)23(15-21)18-29/h8-9,11,13-15,24,26,28-31H,2-7,10,12,16-18H2,1H3/t24-,26+/m0/s1.
What are the key properties of ethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate?
ethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate has a molecular weight of 455.60 g/mol, XLogP of 3.73, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate is sourced from PubChem (CID 70125698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).