[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate

C29H37FN2O11 — CID 15981306

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCOc1ccc(Cc2c(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nn(C(C)C)c2C)c(F)c1
InChIInChI=1S/C29H37FN2O11/c1-14(2)32-15(3)22(11-20-9-10-21(37-8)12-23(20)30)28(31-32)43-29-27(41-19(7)36)26(40-18(6)35)25(39-17(5)34)24(42-29)13-38-16(4)33/h9-10,12,14,24-27,29H,11,13H2,1-8H3/t24-,25-,26+,27-,29+/m1/s1
InChIKeyRVULYCUCWMNXQP-QLZLUGFASA-N
MW608.62 g/mol
LogP2.97
Rot. Bonds11

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 15981306) has the molecular formula C29H37FN2O11 and a molecular weight of 608.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID15981306
Molecular FormulaC29H37FN2O11
Molecular Weight608.62 g/mol
Exact Mass608.24
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCOc1ccc(Cc2c(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nn(C(C)C)c2C)c(F)c1
InChIInChI=1S/C29H37FN2O11/c1-14(2)32-15(3)22(11-20-9-10-21(37-8)12-23(20)30)28(31-32)43-29-27(41-19(7)36)26(40-18(6)35)25(39-17(5)34)24(42-29)13-38-16(4)33/h9-10,12,14,24-27,29H,11,13H2,1-8H3/t24-,25-,26+,27-,29+/m1/s1
InChIKeyRVULYCUCWMNXQP-QLZLUGFASA-N
XLogP2.97
TPSA150.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-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-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate (CID 15981306) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate is COc1ccc(Cc2c(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nn(C(C)C)c2C)c(F)c1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is RVULYCUCWMNXQP-QLZLUGFASA-N. The full InChI is InChI=1S/C29H37FN2O11/c1-14(2)32-15(3)22(11-20-9-10-21(37-8)12-23(20)30)28(31-32)43-29-27(41-19(7)36)26(40-18(6)35)25(39-17(5)34)24(42-29)13-38-16(4)33/h9-10,12,14,24-27,29H,11,13H2,1-8H3/t24-,25-,26+,27-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 608.62 g/mol, XLogP of 2.97, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 15981306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).