[(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate

C24H29Cl2N3O8S — CID 145128977

IUPAC[(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCCCC(O)c1cn(C2C(OC(C)=O)[C@@H](Sc3ccc(Cl)c(Cl)c3)OC(COC(C)=O)[C@@H]2OC(C)=O)nn1
InChIInChI=1S/C24H29Cl2N3O8S/c1-5-6-19(33)18-10-29(28-27-18)21-22(35-13(3)31)20(11-34-12(2)30)37-24(23(21)36-14(4)32)38-15-7-8-16(25)17(26)9-15/h7-10,19-24,33H,5-6,11H2,1-4H3/t19?,20?,21?,22-,23?,24+/m0/s1
InChIKeyHIYWSRVFIIPQRV-KBCBTQMOSA-N
MW590.48 g/mol
LogP3.90
Rot. Bonds10

About [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 145128977) has the molecular formula C24H29Cl2N3O8S and a molecular weight of 590.48 g/mol. Its IUPAC name is [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID145128977
Molecular FormulaC24H29Cl2N3O8S
Molecular Weight590.48 g/mol
Exact Mass589.11
IUPAC Name[(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCCCC(O)c1cn(C2C(OC(C)=O)[C@@H](Sc3ccc(Cl)c(Cl)c3)OC(COC(C)=O)[C@@H]2OC(C)=O)nn1
InChIInChI=1S/C24H29Cl2N3O8S/c1-5-6-19(33)18-10-29(28-27-18)21-22(35-13(3)31)20(11-34-12(2)30)37-24(23(21)36-14(4)32)38-15-7-8-16(25)17(26)9-15/h7-10,19-24,33H,5-6,11H2,1-4H3/t19?,20?,21?,22-,23?,24+/m0/s1
InChIKeyHIYWSRVFIIPQRV-KBCBTQMOSA-N
XLogP3.90
TPSA139.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 155267814
[(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 145440167
[(3R,4S,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(1-hydroxyethyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 153411855
[(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 160768525
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(2,5-dichlorophenyl)sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 139328227
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 139328334
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 139328275
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-chlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124837344
[(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 167603645
[(3R,6R)-3,5-diacetyloxy-6-[(2-bromo-5-chloro-3-pyridinyl)sulfanyl]-4-(4-bromopyrazol-1-yl)oxan-2-yl]methyl acetate
CID 155571002
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102265910

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 145128977) is [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate is CCCC(O)c1cn(C2C(OC(C)=O)[C@@H](Sc3ccc(Cl)c(Cl)c3)OC(COC(C)=O)[C@@H]2OC(C)=O)nn1.
What is the InChIKey of [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is HIYWSRVFIIPQRV-KBCBTQMOSA-N. The full InChI is InChI=1S/C24H29Cl2N3O8S/c1-5-6-19(33)18-10-29(28-27-18)21-22(35-13(3)31)20(11-34-12(2)30)37-24(23(21)36-14(4)32)38-15-7-8-16(25)17(26)9-15/h7-10,19-24,33H,5-6,11H2,1-4H3/t19?,20?,21?,22-,23?,24+/m0/s1.
What are the key properties of [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate?
[(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 590.48 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 145128977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).