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

C18H28N2O6 — CID 155545017

IUPAC[(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 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)c2ccc[nH]2)[C@@H](C)O1
InChIInChI=1S/C18H28N2O6/c1-10-13(25-17(22)12-5-4-8-20-12)6-7-15(24-10)26-16-11(2)23-14(21)9-18(16,3)19/h4-5,8,10-11,13-16,20-21H,6-7,9,19H2,1-3H3/t10-,11+,13+,14-,15+,16+,18-/m1/s1
InChIKeyJTBMRNJFKYMXNT-WBEMWVTHSA-N
MW368.43 g/mol
LogP1.29
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] 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] 1H-pyrrole-2-carboxylate (PubChem CID 155545017) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 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] 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] 1H-pyrrole-2-carboxylate
PubChem CID155545017
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Name[(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 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)c2ccc[nH]2)[C@@H](C)O1
InChIInChI=1S/C18H28N2O6/c1-10-13(25-17(22)12-5-4-8-20-12)6-7-15(24-10)26-16-11(2)23-14(21)9-18(16,3)19/h4-5,8,10-11,13-16,20-21H,6-7,9,19H2,1-3H3/t10-,11+,13+,14-,15+,16+,18-/m1/s1
InChIKeyJTBMRNJFKYMXNT-WBEMWVTHSA-N
XLogP1.29
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.29
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] 1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

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Phallusialide A
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Phallusialide B
CID 155555003
[(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate
CID 15690943
[(1S,2S,9aR)-2-hydroxy-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 1H-pyrrole-2-carboxylate
CID 15690944
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate
CID 101414001
(21,24-dihydroxy-5',11,13-trimethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl)methyl 1H-pyrrole-2-carboxylate
CID 158324
Hyperaspine
CID 11244548
[(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate
CID 101242736
Milbemycin alpha29
CID 139585491
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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] 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] 1H-pyrrole-2-carboxylate (CID 155545017) is [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 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] 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] 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)c2ccc[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] 1H-pyrrole-2-carboxylate?
The InChIKey is JTBMRNJFKYMXNT-WBEMWVTHSA-N. The full InChI is InChI=1S/C18H28N2O6/c1-10-13(25-17(22)12-5-4-8-20-12)6-7-15(24-10)26-16-11(2)23-14(21)9-18(16,3)19/h4-5,8,10-11,13-16,20-21H,6-7,9,19H2,1-3H3/t10-,11+,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] 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] 1H-pyrrole-2-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 1.29, 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] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 155545017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).