methyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

C29H41NO8 — CID 6671576

IUPACmethyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCO[C@H]1OC(C(=O)NC2CC3CCC2C3)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCOCCOCCO
InChIInChI=1S/C29H41NO8/c1-3-37-29-23(10-12-35-14-15-36-13-11-31)24(20-6-8-21(9-7-20)28(33)34-2)18-26(38-29)27(32)30-25-17-19-4-5-22(25)16-19/h6-9,18-19,22-25,29,31H,3-5,10-17H2,1-2H3,(H,30,32)/t19?,22?,23-,24-,25?,29-/m0/s1
InChIKeyYCCPAIPURACELG-DAXCIVFYSA-N
MW531.65 g/mol
LogP3.17
Rot. Bonds14

About methyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6671576) has the molecular formula C29H41NO8 and a molecular weight of 531.65 g/mol. Its IUPAC name is methyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID6671576
Molecular FormulaC29H41NO8
Molecular Weight531.65 g/mol
Exact Mass531.28
IUPAC Namemethyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCO[C@H]1OC(C(=O)NC2CC3CCC2C3)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCOCCOCCO
InChIInChI=1S/C29H41NO8/c1-3-37-29-23(10-12-35-14-15-36-13-11-31)24(20-6-8-21(9-7-20)28(33)34-2)18-26(38-29)27(32)30-25-17-19-4-5-22(25)16-19/h6-9,18-19,22-25,29,31H,3-5,10-17H2,1-2H3,(H,30,32)/t19?,22?,23-,24-,25?,29-/m0/s1
InChIKeyYCCPAIPURACELG-DAXCIVFYSA-N
XLogP3.17
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6671576) is methyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is CCO[C@H]1OC(C(=O)NC2CC3CCC2C3)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCOCCOCCO.
What is the InChIKey of methyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is YCCPAIPURACELG-DAXCIVFYSA-N. The full InChI is InChI=1S/C29H41NO8/c1-3-37-29-23(10-12-35-14-15-36-13-11-31)24(20-6-8-21(9-7-20)28(33)34-2)18-26(38-29)27(32)30-25-17-19-4-5-22(25)16-19/h6-9,18-19,22-25,29,31H,3-5,10-17H2,1-2H3,(H,30,32)/t19?,22?,23-,24-,25?,29-/m0/s1.
What are the key properties of methyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 531.65 g/mol, XLogP of 3.17, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3S,4R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6671576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).