(4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol

C45H61N3O6 — CID 56652823

IUPAC(4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol
SMILESCCCCCCCCCCCCc1nnn2c1[C@@H](O)[C@@H](O)[C@@H]2C[C@@H]1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C45H61N3O6/c1-2-3-4-5-6-7-8-9-10-20-27-38-42-44(50)43(49)39(48(42)47-46-38)28-37-29-40(52-31-35-23-16-12-17-24-35)45(53-32-36-25-18-13-19-26-36)41(54-37)33-51-30-34-21-14-11-15-22-34/h11-19,21-26,37,39-41,43-45,49-50H,2-10,20,27-33H2,1H3/t37-,39+,40-,41-,43+,44-,45-/m1/s1
InChIKeyLGDXCFRHUFKWDW-ARMINNDMSA-N
MW740.00 g/mol
LogP8.63
Rot. Bonds23

About (4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol

(4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol (PubChem CID 56652823) has the molecular formula C45H61N3O6 and a molecular weight of 740.00 g/mol. Its IUPAC name is (4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol.

Molecular Properties

Compound Name(4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol
PubChem CID56652823
Molecular FormulaC45H61N3O6
Molecular Weight740.00 g/mol
Exact Mass739.46
IUPAC Name(4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol
SMILESCCCCCCCCCCCCc1nnn2c1[C@@H](O)[C@@H](O)[C@@H]2C[C@@H]1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C45H61N3O6/c1-2-3-4-5-6-7-8-9-10-20-27-38-42-44(50)43(49)39(48(42)47-46-38)28-37-29-40(52-31-35-23-16-12-17-24-35)45(53-32-36-25-18-13-19-26-36)41(54-37)33-51-30-34-21-14-11-15-22-34/h11-19,21-26,37,39-41,43-45,49-50H,2-10,20,27-33H2,1H3/t37-,39+,40-,41-,43+,44-,45-/m1/s1
InChIKeyLGDXCFRHUFKWDW-ARMINNDMSA-N
XLogP8.63
TPSA108.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.00
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol with MolForge

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Related Compounds

[(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate
CID 56651796
(2R,3R,4R,6R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 132544102
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)-3,4-bis(phenylmethoxy)oxane
CID 121434659
(1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol
CID 101003836
(2R,3S,4R,5S)-N-hexyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 15371070
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol
CID 121434721
(2S,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]oxan-3-ol
CID 101252030
6-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-ol
CID 137482941
[(1S,3R,4S)-3-[(2R,4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl] hexadecanoate
CID 91595805
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol?
The IUPAC name of (4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol (CID 56652823) is (4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol.
What is the SMILES notation for (4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol?
The canonical SMILES for (4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol is CCCCCCCCCCCCc1nnn2c1[C@@H](O)[C@@H](O)[C@@H]2C[C@@H]1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol?
The InChIKey is LGDXCFRHUFKWDW-ARMINNDMSA-N. The full InChI is InChI=1S/C45H61N3O6/c1-2-3-4-5-6-7-8-9-10-20-27-38-42-44(50)43(49)39(48(42)47-46-38)28-37-29-40(52-31-35-23-16-12-17-24-35)45(53-32-36-25-18-13-19-26-36)41(54-37)33-51-30-34-21-14-11-15-22-34/h11-19,21-26,37,39-41,43-45,49-50H,2-10,20,27-33H2,1H3/t37-,39+,40-,41-,43+,44-,45-/m1/s1.
What are the key properties of (4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol?
(4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol has a molecular weight of 740.00 g/mol, XLogP of 8.63, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-[[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-3-dodecyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol is sourced from PubChem (CID 56652823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).