azocan-1-yl-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone

C27H33NO4 — CID 6667281

IUPACazocan-1-yl-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESO=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1
InChIInChI=1S/C27H33NO4/c29-19-21-11-13-22(14-12-21)20-31-26-18-24(23-9-5-4-6-10-23)17-25(32-26)27(30)28-15-7-2-1-3-8-16-28/h4-6,9-14,17,24,26,29H,1-3,7-8,15-16,18-20H2/t24-,26+/m1/s1
InChIKeyYGVRVVBTSVYPJF-RSXGOPAZSA-N
MW435.56 g/mol
LogP4.90
Rot. Bonds6

About azocan-1-yl-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone

azocan-1-yl-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone (PubChem CID 6667281) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is azocan-1-yl-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone
PubChem CID6667281
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Nameazocan-1-yl-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESO=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1
InChIInChI=1S/C27H33NO4/c29-19-21-11-13-22(14-12-21)20-31-26-18-24(23-9-5-4-6-10-23)17-25(32-26)27(30)28-15-7-2-1-3-8-16-28/h4-6,9-14,17,24,26,29H,1-3,7-8,15-16,18-20H2/t24-,26+/m1/s1
InChIKeyYGVRVVBTSVYPJF-RSXGOPAZSA-N
XLogP4.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone?
The IUPAC name of azocan-1-yl-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone (CID 6667281) is azocan-1-yl-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone.
What is the SMILES notation for azocan-1-yl-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone?
The canonical SMILES for azocan-1-yl-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone is O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1.
What is the InChIKey of azocan-1-yl-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone?
The InChIKey is YGVRVVBTSVYPJF-RSXGOPAZSA-N. The full InChI is InChI=1S/C27H33NO4/c29-19-21-11-13-22(14-12-21)20-31-26-18-24(23-9-5-4-6-10-23)17-25(32-26)27(30)28-15-7-2-1-3-8-16-28/h4-6,9-14,17,24,26,29H,1-3,7-8,15-16,18-20H2/t24-,26+/m1/s1.
What are the key properties of azocan-1-yl-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone?
azocan-1-yl-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone has a molecular weight of 435.56 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone is sourced from PubChem (CID 6667281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).