methyl [(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

C25H36N2O9 — CID 10118252

IUPACmethyl [(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
SMILESCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H36N2O9/c1-13(2)27-15(5)18(11-16-7-9-17(10-8-16)34-14(3)4)23(26-27)36-24-22(30)21(29)20(28)19(35-24)12-33-25(31)32-6/h7-10,13-14,19-22,24,28-30H,11-12H2,1-6H3/t19-,20-,21+,22-,24+/m1/s1
InChIKeyLABHIKDFEMCEAC-AREVGRJGSA-N
MW508.57 g/mol
LogP2.12
Rot. Bonds9

About methyl [(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

methyl [(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 10118252) has the molecular formula C25H36N2O9 and a molecular weight of 508.57 g/mol. Its IUPAC name is methyl [(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 Namemethyl [(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 CID10118252
Molecular FormulaC25H36N2O9
Molecular Weight508.57 g/mol
Exact Mass508.24
IUPAC Namemethyl [(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
SMILESCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H36N2O9/c1-13(2)27-15(5)18(11-16-7-9-17(10-8-16)34-14(3)4)23(26-27)36-24-22(30)21(29)20(28)19(35-24)12-33-25(31)32-6/h7-10,13-14,19-22,24,28-30H,11-12H2,1-6H3/t19-,20-,21+,22-,24+/m1/s1
InChIKeyLABHIKDFEMCEAC-AREVGRJGSA-N
XLogP2.12
TPSA141.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl [(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 methyl [(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 methyl [(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 10118252) is methyl [(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 methyl [(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 methyl [(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 COC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl [(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 LABHIKDFEMCEAC-AREVGRJGSA-N. The full InChI is InChI=1S/C25H36N2O9/c1-13(2)27-15(5)18(11-16-7-9-17(10-8-16)34-14(3)4)23(26-27)36-24-22(30)21(29)20(28)19(35-24)12-33-25(31)32-6/h7-10,13-14,19-22,24,28-30H,11-12H2,1-6H3/t19-,20-,21+,22-,24+/m1/s1.
What are the key properties of methyl [(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?
methyl [(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 508.57 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(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 10118252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).