[(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol

C26H35NO4S — CID 102502484

IUPAC[(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol
SMILESCCCCNC1C(S(=O)c2ccc(C(C)C)cc2)=C[C@@H](CO)O[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H35NO4S/c1-4-5-15-27-25-24(32(29)23-13-11-21(12-14-23)19(2)3)16-22(17-28)31-26(25)30-18-20-9-7-6-8-10-20/h6-14,16,19,22,25-28H,4-5,15,17-18H2,1-3H3/t22-,25?,26-,32?/m0/s1
InChIKeyASWGZPYSEGCQBY-XGODAXKBSA-N
MW457.64 g/mol
LogP4.49
Rot. Bonds11

About [(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol

[(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol (PubChem CID 102502484) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is [(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol.

Molecular Properties

Compound Name[(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol
PubChem CID102502484
Molecular FormulaC26H35NO4S
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Name[(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol
SMILESCCCCNC1C(S(=O)c2ccc(C(C)C)cc2)=C[C@@H](CO)O[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H35NO4S/c1-4-5-15-27-25-24(32(29)23-13-11-21(12-14-23)19(2)3)16-22(17-28)31-26(25)30-18-20-9-7-6-8-10-20/h6-14,16,19,22,25-28H,4-5,15,17-18H2,1-3H3/t22-,25?,26-,32?/m0/s1
InChIKeyASWGZPYSEGCQBY-XGODAXKBSA-N
XLogP4.49
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol?
The IUPAC name of [(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol (CID 102502484) is [(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol.
What is the SMILES notation for [(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol?
The canonical SMILES for [(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol is CCCCNC1C(S(=O)c2ccc(C(C)C)cc2)=C[C@@H](CO)O[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol?
The InChIKey is ASWGZPYSEGCQBY-XGODAXKBSA-N. The full InChI is InChI=1S/C26H35NO4S/c1-4-5-15-27-25-24(32(29)23-13-11-21(12-14-23)19(2)3)16-22(17-28)31-26(25)30-18-20-9-7-6-8-10-20/h6-14,16,19,22,25-28H,4-5,15,17-18H2,1-3H3/t22-,25?,26-,32?/m0/s1.
What are the key properties of [(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol?
[(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol has a molecular weight of 457.64 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-3-(butylamino)-2-phenylmethoxy-4-(4-propan-2-ylphenyl)sulfinyl-3,6-dihydro-2H-pyran-6-yl]methanol is sourced from PubChem (CID 102502484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).