[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate

C32H39N3O12S — CID 124904711

IUPAC[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate
SMILESCCOc1ccc(CNC(=S)N/N=C\c2ccc(O[C@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(OC)c2)cc1
InChIInChI=1S/C32H39N3O12S/c1-7-41-24-11-8-22(9-12-24)15-33-32(48)35-34-16-23-10-13-25(26(14-23)40-6)46-31-30(45-21(5)39)29(44-20(4)38)28(43-19(3)37)27(47-31)17-42-18(2)36/h8-14,16,27-31H,7,15,17H2,1-6H3,(H2,33,35,48)/b34-16-/t27-,28-,29+,30-,31-/m0/s1
InChIKeyLMEYGSGIHMKOPL-BKWSZORSSA-N
MW689.74 g/mol
LogP2.55
Rot. Bonds14

About [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate

[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate (PubChem CID 124904711) has the molecular formula C32H39N3O12S and a molecular weight of 689.74 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate
PubChem CID124904711
Molecular FormulaC32H39N3O12S
Molecular Weight689.74 g/mol
Exact Mass689.23
IUPAC Name[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate
SMILESCCOc1ccc(CNC(=S)N/N=C\c2ccc(O[C@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(OC)c2)cc1
InChIInChI=1S/C32H39N3O12S/c1-7-41-24-11-8-22(9-12-24)15-33-32(48)35-34-16-23-10-13-25(26(14-23)40-6)46-31-30(45-21(5)39)29(44-20(4)38)28(43-19(3)37)27(47-31)17-42-18(2)36/h8-14,16,27-31H,7,15,17H2,1-6H3,(H2,33,35,48)/b34-16-/t27-,28-,29+,30-,31-/m0/s1
InChIKeyLMEYGSGIHMKOPL-BKWSZORSSA-N
XLogP2.55
TPSA178.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.74
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2E)-2-(carbamothioylhydrazinylidene)ethyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 162677296
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6872025
2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 9212722
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 56690549
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124745245
1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176421
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8979552
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(4-ethoxyphenyl)butanamide
CID 6047418

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate (CID 124904711) is [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate is CCOc1ccc(CNC(=S)N/N=C\c2ccc(O[C@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(OC)c2)cc1.
What is the InChIKey of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate?
The InChIKey is LMEYGSGIHMKOPL-BKWSZORSSA-N. The full InChI is InChI=1S/C32H39N3O12S/c1-7-41-24-11-8-22(9-12-24)15-33-32(48)35-34-16-23-10-13-25(26(14-23)40-6)46-31-30(45-21(5)39)29(44-20(4)38)28(43-19(3)37)27(47-31)17-42-18(2)36/h8-14,16,27-31H,7,15,17H2,1-6H3,(H2,33,35,48)/b34-16-/t27-,28-,29+,30-,31-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate?
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate has a molecular weight of 689.74 g/mol, XLogP of 2.55, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[(Z)-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124904711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).