(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one

C41H57FO5S — CID 71079980

IUPAC(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one
SMILESCCCCOC[C@H]1C(=O)C(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C41H57FO5S/c1-6-10-22-44-28-35-38(43)37(40(46-24-12-8-3)41(47-25-13-9-4)39(35)45-23-11-7-2)31-15-14-29(5)32(26-31)27-34-20-21-36(48-34)30-16-18-33(42)19-17-30/h14-21,26,35,37,39-41H,6-13,22-25,27-28H2,1-5H3/t35-,37?,39+,40-,41-/m0/s1
InChIKeyGVGXYSNTUKQTCN-QSUHLQPMSA-N
MW680.97 g/mol
LogP10.11
Rot. Bonds21

About (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one

(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one (PubChem CID 71079980) has the molecular formula C41H57FO5S and a molecular weight of 680.97 g/mol. Its IUPAC name is (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one
PubChem CID71079980
Molecular FormulaC41H57FO5S
Molecular Weight680.97 g/mol
Exact Mass680.39
IUPAC Name(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one
SMILESCCCCOC[C@H]1C(=O)C(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C41H57FO5S/c1-6-10-22-44-28-35-38(43)37(40(46-24-12-8-3)41(47-25-13-9-4)39(35)45-23-11-7-2)31-15-14-29(5)32(26-31)27-34-20-21-36(48-34)30-16-18-33(42)19-17-30/h14-21,26,35,37,39-41H,6-13,22-25,27-28H2,1-5H3/t35-,37?,39+,40-,41-/m0/s1
InChIKeyGVGXYSNTUKQTCN-QSUHLQPMSA-N
XLogP10.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.97
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one?
The IUPAC name of (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one (CID 71079980) is (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one.
What is the SMILES notation for (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one?
The canonical SMILES for (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one is CCCCOC[C@H]1C(=O)C(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one?
The InChIKey is GVGXYSNTUKQTCN-QSUHLQPMSA-N. The full InChI is InChI=1S/C41H57FO5S/c1-6-10-22-44-28-35-38(43)37(40(46-24-12-8-3)41(47-25-13-9-4)39(35)45-23-11-7-2)31-15-14-29(5)32(26-31)27-34-20-21-36(48-34)30-16-18-33(42)19-17-30/h14-21,26,35,37,39-41H,6-13,22-25,27-28H2,1-5H3/t35-,37?,39+,40-,41-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one?
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one has a molecular weight of 680.97 g/mol, XLogP of 10.11, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]cyclohexan-1-one is sourced from PubChem (CID 71079980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).