[(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol

C26H33NO4S — CID 102502475

IUPAC[(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol
SMILESCc1ccc(S(=O)C2=C[C@@H](CO)O[C@H](OCc3ccccc3)[C@H]2NC2CCCCC2)cc1
InChIInChI=1S/C26H33NO4S/c1-19-12-14-23(15-13-19)32(29)24-16-22(17-28)31-26(30-18-20-8-4-2-5-9-20)25(24)27-21-10-6-3-7-11-21/h2,4-5,8-9,12-16,21-22,25-28H,3,6-7,10-11,17-18H2,1H3/t22-,25-,26-,32?/m0/s1
InChIKeyPOWPUTZWEXHGEO-ADBURLSZSA-N
MW455.62 g/mol
LogP4.21
Rot. Bonds8

About [(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol

[(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol (PubChem CID 102502475) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is [(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol
PubChem CID102502475
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Name[(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol
SMILESCc1ccc(S(=O)C2=C[C@@H](CO)O[C@H](OCc3ccccc3)[C@H]2NC2CCCCC2)cc1
InChIInChI=1S/C26H33NO4S/c1-19-12-14-23(15-13-19)32(29)24-16-22(17-28)31-26(30-18-20-8-4-2-5-9-20)25(24)27-21-10-6-3-7-11-21/h2,4-5,8-9,12-16,21-22,25-28H,3,6-7,10-11,17-18H2,1H3/t22-,25-,26-,32?/m0/s1
InChIKeyPOWPUTZWEXHGEO-ADBURLSZSA-N
XLogP4.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol with MolForge

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Related Compounds

[(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol
CID 102502484
(2R)-3-(4-methylphenyl)sulfinyl-2-(phenylmethoxymethyl)-2,5-dihydrofuran
CID 102433132
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 23266984
(2R,3R,4R)-2-(hydroxymethyl)-3-phenylmethoxyoxan-4-ol
CID 54189960
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide
CID 54246589
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
N-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid
CID 154733801
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol?
The IUPAC name of [(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol (CID 102502475) is [(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol.
What is the SMILES notation for [(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol?
The canonical SMILES for [(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol is Cc1ccc(S(=O)C2=C[C@@H](CO)O[C@H](OCc3ccccc3)[C@H]2NC2CCCCC2)cc1.
What is the InChIKey of [(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol?
The InChIKey is POWPUTZWEXHGEO-ADBURLSZSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-19-12-14-23(15-13-19)32(29)24-16-22(17-28)31-26(30-18-20-8-4-2-5-9-20)25(24)27-21-10-6-3-7-11-21/h2,4-5,8-9,12-16,21-22,25-28H,3,6-7,10-11,17-18H2,1H3/t22-,25-,26-,32?/m0/s1.
What are the key properties of [(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol?
[(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol has a molecular weight of 455.62 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6S)-3-(cyclohexylamino)-4-(4-methylphenyl)sulfinyl-2-phenylmethoxy-3,6-dihydro-2H-pyran-6-yl]methanol is sourced from PubChem (CID 102502475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).