[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate

C31H43NO6S — CID 67440416

IUPAC[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate
SMILESC=CCCC(C)=CC(=O)O[C@@H]1C[C@@H](CC[C@H](C)C=C)O[C@@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)C1
InChIInChI=1S/C31H43NO6S/c1-7-9-10-23(4)17-29(33)37-27-18-26(14-11-22(3)8-2)38-31(19-27,36-6)28-21-39-30(34)32(28)20-24-12-15-25(35-5)16-13-24/h7-8,12-13,15-17,22,26-28H,1-2,9-11,14,18-21H2,3-6H3/t22-,26-,27-,28+,31-/m1/s1
InChIKeyBSJAVHQTNNEPDR-FUDFBKDZSA-N
MW557.75 g/mol
LogP6.68
Rot. Bonds14

About [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate

[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate (PubChem CID 67440416) has the molecular formula C31H43NO6S and a molecular weight of 557.75 g/mol. Its IUPAC name is [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate.

Molecular Properties

Compound Name[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate
PubChem CID67440416
Molecular FormulaC31H43NO6S
Molecular Weight557.75 g/mol
Exact Mass557.28
IUPAC Name[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate
SMILESC=CCCC(C)=CC(=O)O[C@@H]1C[C@@H](CC[C@H](C)C=C)O[C@@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)C1
InChIInChI=1S/C31H43NO6S/c1-7-9-10-23(4)17-29(33)37-27-18-26(14-11-22(3)8-2)38-31(19-27,36-6)28-21-39-30(34)32(28)20-24-12-15-25(35-5)16-13-24/h7-8,12-13,15-17,22,26-28H,1-2,9-11,14,18-21H2,3-6H3/t22-,26-,27-,28+,31-/m1/s1
InChIKeyBSJAVHQTNNEPDR-FUDFBKDZSA-N
XLogP6.68
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.75
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate with MolForge

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Related Compounds

[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] (2Z)-3-methylhepta-2,6-dienoate;trifluoromethanesulfonic acid
CID 158652758
[2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate
CID 67439039
[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate
CID 59644063
2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid
CID 69222548
4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 67438942
(4R)-4-[(2R,4S,6R)-2,4-dihydroxy-6-[(3S)-3-methylhex-4-ynyl]oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 11316445
[2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate
CID 162664896
4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 67438974
(4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadecan-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 59644041
(4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 59644052
(1S,14S,16R)-16-methoxy-16-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-10-propan-2-yl-2,7,12,15-tetraoxa-9-azabicyclo[12.3.1]octadecane-8,11-dione
CID 177491536
4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 67440315

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate?
The IUPAC name of [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate (CID 67440416) is [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate.
What is the SMILES notation for [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate?
The canonical SMILES for [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate is C=CCCC(C)=CC(=O)O[C@@H]1C[C@@H](CC[C@H](C)C=C)O[C@@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)C1.
What is the InChIKey of [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate?
The InChIKey is BSJAVHQTNNEPDR-FUDFBKDZSA-N. The full InChI is InChI=1S/C31H43NO6S/c1-7-9-10-23(4)17-29(33)37-27-18-26(14-11-22(3)8-2)38-31(19-27,36-6)28-21-39-30(34)32(28)20-24-12-15-25(35-5)16-13-24/h7-8,12-13,15-17,22,26-28H,1-2,9-11,14,18-21H2,3-6H3/t22-,26-,27-,28+,31-/m1/s1.
What are the key properties of [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate?
[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate has a molecular weight of 557.75 g/mol, XLogP of 6.68, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate is sourced from PubChem (CID 67440416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).