(2S,4S)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C30H27NO6 — CID 6668506

IUPAC(2S,4S)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C30H27NO6/c32-17-21-10-12-22(13-11-21)18-36-28-15-23(25-19-35-26-9-5-4-8-24(26)29(25)33)14-27(37-28)30(34)31-16-20-6-2-1-3-7-20/h1-14,19,23,28,32H,15-18H2,(H,31,34)/t23-,28+/m1/s1
InChIKeyCCJUSPPXYFZOPM-LXFBAYGMSA-N
MW497.55 g/mol
LogP4.53
Rot. Bonds8

About (2S,4S)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668506) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is (2S,4S)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668506
Molecular FormulaC30H27NO6
Molecular Weight497.55 g/mol
Exact Mass497.18
IUPAC Name(2S,4S)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C30H27NO6/c32-17-21-10-12-22(13-11-21)18-36-28-15-23(25-19-35-26-9-5-4-8-24(26)29(25)33)14-27(37-28)30(34)31-16-20-6-2-1-3-7-20/h1-14,19,23,28,32H,15-18H2,(H,31,34)/t23-,28+/m1/s1
InChIKeyCCJUSPPXYFZOPM-LXFBAYGMSA-N
XLogP4.53
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668506) is (2S,4S)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of (2S,4S)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is CCJUSPPXYFZOPM-LXFBAYGMSA-N. The full InChI is InChI=1S/C30H27NO6/c32-17-21-10-12-22(13-11-21)18-36-28-15-23(25-19-35-26-9-5-4-8-24(26)29(25)33)14-27(37-28)30(34)31-16-20-6-2-1-3-7-20/h1-14,19,23,28,32H,15-18H2,(H,31,34)/t23-,28+/m1/s1.
What are the key properties of (2S,4S)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).