benzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate

C27H27NO6 — CID 40810178

IUPACbenzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
SMILESCCCCOc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(N)Oc2cc(C)oc(=O)c21
InChIInChI=1S/C27H27NO6/c1-3-4-14-31-20-13-9-8-12-19(20)22-23-21(15-17(2)33-27(23)30)34-25(28)24(22)26(29)32-16-18-10-6-5-7-11-18/h5-13,15,22H,3-4,14,16,28H2,1-2H3/t22-/m1/s1
InChIKeyDIIBOMKFBXNXFN-JOCHJYFZSA-N
MW461.51 g/mol
LogP4.57
Rot. Bonds8

About benzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate

benzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate (PubChem CID 40810178) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is benzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
PubChem CID40810178
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Namebenzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
SMILESCCCCOc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(N)Oc2cc(C)oc(=O)c21
InChIInChI=1S/C27H27NO6/c1-3-4-14-31-20-13-9-8-12-19(20)22-23-21(15-17(2)33-27(23)30)34-25(28)24(22)26(29)32-16-18-10-6-5-7-11-18/h5-13,15,22H,3-4,14,16,28H2,1-2H3/t22-/m1/s1
InChIKeyDIIBOMKFBXNXFN-JOCHJYFZSA-N
XLogP4.57
TPSA100.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 benzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate?
The IUPAC name of benzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate (CID 40810178) is benzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate.
What is the SMILES notation for benzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate?
The canonical SMILES for benzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate is CCCCOc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(N)Oc2cc(C)oc(=O)c21.
What is the InChIKey of benzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate?
The InChIKey is DIIBOMKFBXNXFN-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H27NO6/c1-3-4-14-31-20-13-9-8-12-19(20)22-23-21(15-17(2)33-27(23)30)34-25(28)24(22)26(29)32-16-18-10-6-5-7-11-18/h5-13,15,22H,3-4,14,16,28H2,1-2H3/t22-/m1/s1.
What are the key properties of benzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate?
benzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate has a molecular weight of 461.51 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-2-amino-4-(2-butoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate is sourced from PubChem (CID 40810178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).