propan-2-yl [(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

C27H40N2O9 — CID 23543161

IUPACpropan-2-yl [(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)OC(C)C)[C@@H](O)[C@H](O)[C@H]2O)nn1C(C)C
InChIInChI=1S/C27H40N2O9/c1-14(2)29-17(7)20(12-18-8-10-19(11-9-18)35-15(3)4)25(28-29)38-26-24(32)23(31)22(30)21(37-26)13-34-27(33)36-16(5)6/h8-11,14-16,21-24,26,30-32H,12-13H2,1-7H3/t21-,22-,23+,24-,26+/m1/s1
InChIKeyQAAHWGQXOHLNFL-XCVFGXLCSA-N
MW536.62 g/mol
LogP2.90
Rot. Bonds10

About propan-2-yl [(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

propan-2-yl [(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 23543161) has the molecular formula C27H40N2O9 and a molecular weight of 536.62 g/mol. Its IUPAC name is propan-2-yl [(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 Namepropan-2-yl [(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 CID23543161
Molecular FormulaC27H40N2O9
Molecular Weight536.62 g/mol
Exact Mass536.27
IUPAC Namepropan-2-yl [(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)OC(C)C)[C@@H](O)[C@H](O)[C@H]2O)nn1C(C)C
InChIInChI=1S/C27H40N2O9/c1-14(2)29-17(7)20(12-18-8-10-19(11-9-18)35-15(3)4)25(28-29)38-26-24(32)23(31)22(30)21(37-26)13-34-27(33)36-16(5)6/h8-11,14-16,21-24,26,30-32H,12-13H2,1-7H3/t21-,22-,23+,24-,26+/m1/s1
InChIKeyQAAHWGQXOHLNFL-XCVFGXLCSA-N
XLogP2.90
TPSA141.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze propan-2-yl [(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 propan-2-yl [(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 propan-2-yl [(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 23543161) is propan-2-yl [(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 propan-2-yl [(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 propan-2-yl [(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)OC(C)C)[C@@H](O)[C@H](O)[C@H]2O)nn1C(C)C.
What is the InChIKey of propan-2-yl [(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 QAAHWGQXOHLNFL-XCVFGXLCSA-N. The full InChI is InChI=1S/C27H40N2O9/c1-14(2)29-17(7)20(12-18-8-10-19(11-9-18)35-15(3)4)25(28-29)38-26-24(32)23(31)22(30)21(37-26)13-34-27(33)36-16(5)6/h8-11,14-16,21-24,26,30-32H,12-13H2,1-7H3/t21-,22-,23+,24-,26+/m1/s1.
What are the key properties of propan-2-yl [(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?
propan-2-yl [(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 536.62 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl [(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 23543161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).