2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate

C28H42N2O9 — CID 10230994

IUPAC2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
SMILESCc1c(Cc2ccc(OC(C)C)cc2)c(O[C@@H]2O[C@H](COC(=O)OCC(C)C)[C@@H](O)[C@H](O)[C@H]2O)nn1C(C)C
InChIInChI=1S/C28H42N2O9/c1-15(2)13-35-28(34)36-14-22-23(31)24(32)25(33)27(38-22)39-26-21(18(7)30(29-26)16(3)4)12-19-8-10-20(11-9-19)37-17(5)6/h8-11,15-17,22-25,27,31-33H,12-14H2,1-7H3/t22-,23-,24+,25-,27+/m1/s1
InChIKeyAQMKUOARLRRLCK-NUPXYHBHSA-N
MW550.65 g/mol
LogP3.15
Rot. Bonds11

About 2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate

2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate (PubChem CID 10230994) has the molecular formula C28H42N2O9 and a molecular weight of 550.65 g/mol. Its IUPAC name is 2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate.

Molecular Properties

Compound Name2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
PubChem CID10230994
Molecular FormulaC28H42N2O9
Molecular Weight550.65 g/mol
Exact Mass550.29
IUPAC Name2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
SMILESCc1c(Cc2ccc(OC(C)C)cc2)c(O[C@@H]2O[C@H](COC(=O)OCC(C)C)[C@@H](O)[C@H](O)[C@H]2O)nn1C(C)C
InChIInChI=1S/C28H42N2O9/c1-15(2)13-35-28(34)36-14-22-23(31)24(32)25(33)27(38-22)39-26-21(18(7)30(29-26)16(3)4)12-19-8-10-20(11-9-19)37-17(5)6/h8-11,15-17,22-25,27,31-33H,12-14H2,1-7H3/t22-,23-,24+,25-,27+/m1/s1
InChIKeyAQMKUOARLRRLCK-NUPXYHBHSA-N
XLogP3.15
TPSA141.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate?
The IUPAC name of 2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate (CID 10230994) is 2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate.
What is the SMILES notation for 2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate?
The canonical SMILES for 2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate is Cc1c(Cc2ccc(OC(C)C)cc2)c(O[C@@H]2O[C@H](COC(=O)OCC(C)C)[C@@H](O)[C@H](O)[C@H]2O)nn1C(C)C.
What is the InChIKey of 2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate?
The InChIKey is AQMKUOARLRRLCK-NUPXYHBHSA-N. The full InChI is InChI=1S/C28H42N2O9/c1-15(2)13-35-28(34)36-14-22-23(31)24(32)25(33)27(38-22)39-26-21(18(7)30(29-26)16(3)4)12-19-8-10-20(11-9-19)37-17(5)6/h8-11,15-17,22-25,27,31-33H,12-14H2,1-7H3/t22-,23-,24+,25-,27+/m1/s1.
What are the key properties of 2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate?
2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate has a molecular weight of 550.65 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate is sourced from PubChem (CID 10230994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).