[(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate

C18H27ClN2O6 — CID 155526821

IUPAC[(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESC[C@@H]1O[C@@H](O)C[C@@](C)(N)[C@H]1O[C@H]1CC[C@H](OC(=O)c2cc(Cl)c[nH]2)[C@@H](C)O1
InChIInChI=1S/C18H27ClN2O6/c1-9-13(26-17(23)12-6-11(19)8-21-12)4-5-15(25-9)27-16-10(2)24-14(22)7-18(16,3)20/h6,8-10,13-16,21-22H,4-5,7,20H2,1-3H3/t9-,10+,13+,14-,15+,16+,18-/m1/s1
InChIKeyOTZFIMNBJBYQDL-GYOGUEERSA-N
MW402.88 g/mol
LogP1.95
Rot. Bonds4

About [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate

[(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 155526821) has the molecular formula C18H27ClN2O6 and a molecular weight of 402.88 g/mol. Its IUPAC name is [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID155526821
Molecular FormulaC18H27ClN2O6
Molecular Weight402.88 g/mol
Exact Mass402.16
IUPAC Name[(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESC[C@@H]1O[C@@H](O)C[C@@](C)(N)[C@H]1O[C@H]1CC[C@H](OC(=O)c2cc(Cl)c[nH]2)[C@@H](C)O1
InChIInChI=1S/C18H27ClN2O6/c1-9-13(26-17(23)12-6-11(19)8-21-12)4-5-15(25-9)27-16-10(2)24-14(22)7-18(16,3)20/h6,8-10,13-16,21-22H,4-5,7,20H2,1-3H3/t9-,10+,13+,14-,15+,16+,18-/m1/s1
InChIKeyOTZFIMNBJBYQDL-GYOGUEERSA-N
XLogP1.95
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate (CID 155526821) is [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate is C[C@@H]1O[C@@H](O)C[C@@](C)(N)[C@H]1O[C@H]1CC[C@H](OC(=O)c2cc(Cl)c[nH]2)[C@@H](C)O1.
What is the InChIKey of [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is OTZFIMNBJBYQDL-GYOGUEERSA-N. The full InChI is InChI=1S/C18H27ClN2O6/c1-9-13(26-17(23)12-6-11(19)8-21-12)4-5-15(25-9)27-16-10(2)24-14(22)7-18(16,3)20/h6,8-10,13-16,21-22H,4-5,7,20H2,1-3H3/t9-,10+,13+,14-,15+,16+,18-/m1/s1.
What are the key properties of [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate?
[(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 155526821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).