[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate

C29H34FNO10 — CID 68540003

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2nc(C)cc(C)c2Cc2ccc(C)c(F)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H34FNO10/c1-14-8-9-21(12-23(14)30)11-22-15(2)10-16(3)31-28(22)41-29-27(39-20(7)35)26(38-19(6)34)25(37-18(5)33)24(40-29)13-36-17(4)32/h8-10,12,24-27,29H,11,13H2,1-7H3/t24-,25-,26+,27-,29+/m1/s1
InChIKeyVKJFNIOOCCZXLS-QLZLUGFASA-N
MW575.59 g/mol
LogP3.20
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate (PubChem CID 68540003) has the molecular formula C29H34FNO10 and a molecular weight of 575.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate
PubChem CID68540003
Molecular FormulaC29H34FNO10
Molecular Weight575.59 g/mol
Exact Mass575.22
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2nc(C)cc(C)c2Cc2ccc(C)c(F)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H34FNO10/c1-14-8-9-21(12-23(14)30)11-22-15(2)10-16(3)31-28(22)41-29-27(39-20(7)35)26(38-19(6)34)25(37-18(5)33)24(40-29)13-36-17(4)32/h8-10,12,24-27,29H,11,13H2,1-7H3/t24-,25-,26+,27-,29+/m1/s1
InChIKeyVKJFNIOOCCZXLS-QLZLUGFASA-N
XLogP3.20
TPSA136.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate (CID 68540003) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2nc(C)cc(C)c2Cc2ccc(C)c(F)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is VKJFNIOOCCZXLS-QLZLUGFASA-N. The full InChI is InChI=1S/C29H34FNO10/c1-14-8-9-21(12-23(14)30)11-22-15(2)10-16(3)31-28(22)41-29-27(39-20(7)35)26(38-19(6)34)25(37-18(5)33)24(40-29)13-36-17(4)32/h8-10,12,24-27,29H,11,13H2,1-7H3/t24-,25-,26+,27-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 575.59 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[(3-fluoro-4-methylphenyl)methyl]-4,6-dimethyl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 68540003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).