1-[(2-phenyl-1,3-dioxolan-4-yl)methyl]-3,4-di(propan-2-yl)pyrrole-2,5-diol

C20H27NO4 — CID 123767494

IUPAC1-[(2-phenyl-1,3-dioxolan-4-yl)methyl]-3,4-di(propan-2-yl)pyrrole-2,5-diol
SMILESCC(C)c1c(C(C)C)c(O)n(CC2COC(c3ccccc3)O2)c1O
InChIInChI=1S/C20H27NO4/c1-12(2)16-17(13(3)4)19(23)21(18(16)22)10-15-11-24-20(25-15)14-8-6-5-7-9-14/h5-9,12-13,15,20,22-23H,10-11H2,1-4H3
InChIKeyIJHNQPRCKCIGGV-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.26
Rot. Bonds5

About 1-[(2-phenyl-1,3-dioxolan-4-yl)methyl]-3,4-di(propan-2-yl)pyrrole-2,5-diol

1-[(2-phenyl-1,3-dioxolan-4-yl)methyl]-3,4-di(propan-2-yl)pyrrole-2,5-diol (PubChem CID 123767494) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[(2-phenyl-1,3-dioxolan-4-yl)methyl]-3,4-di(propan-2-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[(2-phenyl-1,3-dioxolan-4-yl)methyl]-3,4-di(propan-2-yl)pyrrole-2,5-diol
PubChem CID123767494
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name1-[(2-phenyl-1,3-dioxolan-4-yl)methyl]-3,4-di(propan-2-yl)pyrrole-2,5-diol
SMILESCC(C)c1c(C(C)C)c(O)n(CC2COC(c3ccccc3)O2)c1O
InChIInChI=1S/C20H27NO4/c1-12(2)16-17(13(3)4)19(23)21(18(16)22)10-15-11-24-20(25-15)14-8-6-5-7-9-14/h5-9,12-13,15,20,22-23H,10-11H2,1-4H3
InChIKeyIJHNQPRCKCIGGV-UHFFFAOYSA-N
XLogP4.26
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(4S)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 10726056
4-hexyl-2-phenyl-1,3-dioxolane
CID 13289082
N-hydroxy-N-methyl-2-(2-phenyl-1,3-dioxolan-4-yl)acetamide
CID 21306105
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
(4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10063090
(1R)-1-[(2S,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 11075553
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(4aR,6S,7R,8R,8aR)-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102277949

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenyl-1,3-dioxolan-4-yl)methyl]-3,4-di(propan-2-yl)pyrrole-2,5-diol?
The IUPAC name of 1-[(2-phenyl-1,3-dioxolan-4-yl)methyl]-3,4-di(propan-2-yl)pyrrole-2,5-diol (CID 123767494) is 1-[(2-phenyl-1,3-dioxolan-4-yl)methyl]-3,4-di(propan-2-yl)pyrrole-2,5-diol.
What is the SMILES notation for 1-[(2-phenyl-1,3-dioxolan-4-yl)methyl]-3,4-di(propan-2-yl)pyrrole-2,5-diol?
The canonical SMILES for 1-[(2-phenyl-1,3-dioxolan-4-yl)methyl]-3,4-di(propan-2-yl)pyrrole-2,5-diol is CC(C)c1c(C(C)C)c(O)n(CC2COC(c3ccccc3)O2)c1O.
What is the InChIKey of 1-[(2-phenyl-1,3-dioxolan-4-yl)methyl]-3,4-di(propan-2-yl)pyrrole-2,5-diol?
The InChIKey is IJHNQPRCKCIGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-12(2)16-17(13(3)4)19(23)21(18(16)22)10-15-11-24-20(25-15)14-8-6-5-7-9-14/h5-9,12-13,15,20,22-23H,10-11H2,1-4H3.
What are the key properties of 1-[(2-phenyl-1,3-dioxolan-4-yl)methyl]-3,4-di(propan-2-yl)pyrrole-2,5-diol?
1-[(2-phenyl-1,3-dioxolan-4-yl)methyl]-3,4-di(propan-2-yl)pyrrole-2,5-diol has a molecular weight of 345.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenyl-1,3-dioxolan-4-yl)methyl]-3,4-di(propan-2-yl)pyrrole-2,5-diol is sourced from PubChem (CID 123767494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).