[5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol

C21H18O4 — CID 151673911

IUPAC[5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol
SMILESOCC1OC(c2ccc3ccc4cccc5ccc2c3c45)OC1CO
InChIInChI=1S/C21H18O4/c22-10-17-18(11-23)25-21(24-17)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-9,17-18,21-23H,10-11H2
InChIKeyQZCYMQXPVIOFSU-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.35
Rot. Bonds3

About [5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol

[5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol (PubChem CID 151673911) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is [5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol
PubChem CID151673911
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name[5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol
SMILESOCC1OC(c2ccc3ccc4cccc5ccc2c3c45)OC1CO
InChIInChI=1S/C21H18O4/c22-10-17-18(11-23)25-21(24-17)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-9,17-18,21-23H,10-11H2
InChIKeyQZCYMQXPVIOFSU-UHFFFAOYSA-N
XLogP3.35
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol
CID 87769450
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol
CID 123804366
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione
CID 87534955
tris((3R)-2-methyl-3-pyren-1-yloxaziridine);(3S)-2-methyl-3-pyren-1-yloxaziridine
CID 139041794
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-1-ylpyrimidine-2,4-dione
CID 102403600
[(4S,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 719727
1-cyclopentylpyrene
CID 101173318
3-pyren-1-yl-3H-2-benzofuran-1-one
CID 135030435
(2R,3S,5R)-2-(hydroxymethyl)-5-phenanthren-1-yloxolan-3-ol
CID 23660970
(4R)-4-pyren-1-yl-1,3-oxazolidin-2-one
CID 171184795
1,8-di(pyren-1-yl)pyrene
CID 58915622
[(1R,2R,4S,5R)-4-naphthalen-1-yl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 57164696

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol (CID 151673911) is [5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol is OCC1OC(c2ccc3ccc4cccc5ccc2c3c45)OC1CO.
What is the InChIKey of [5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol?
The InChIKey is QZCYMQXPVIOFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c22-10-17-18(11-23)25-21(24-17)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-9,17-18,21-23H,10-11H2.
What are the key properties of [5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol?
[5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol has a molecular weight of 334.37 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 151673911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).