(2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol

C21H18O3 — CID 87769450

IUPAC(2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol
SMILESOC[C@H]1OC(c2ccc3ccc4cccc5ccc2c3c45)C[C@@H]1O
InChIInChI=1S/C21H18O3/c22-11-19-17(23)10-18(24-19)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)21(14)20(12)13/h1-9,17-19,22-23H,10-11H2/t17-,18?,19+/m0/s1
InChIKeyXXMBUGANTFASCS-LJJQOFDWSA-N
MW318.37 g/mol
LogP3.77
Rot. Bonds2

About (2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol

(2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol (PubChem CID 87769450) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol
PubChem CID87769450
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name(2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol
SMILESOC[C@H]1OC(c2ccc3ccc4cccc5ccc2c3c45)C[C@@H]1O
InChIInChI=1S/C21H18O3/c22-11-19-17(23)10-18(24-19)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)21(14)20(12)13/h1-9,17-19,22-23H,10-11H2/t17-,18?,19+/m0/s1
InChIKeyXXMBUGANTFASCS-LJJQOFDWSA-N
XLogP3.77
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol?
The IUPAC name of (2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol (CID 87769450) is (2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol.
What is the SMILES notation for (2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol?
The canonical SMILES for (2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol is OC[C@H]1OC(c2ccc3ccc4cccc5ccc2c3c45)C[C@@H]1O.
What is the InChIKey of (2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol?
The InChIKey is XXMBUGANTFASCS-LJJQOFDWSA-N. The full InChI is InChI=1S/C21H18O3/c22-11-19-17(23)10-18(24-19)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)21(14)20(12)13/h1-9,17-19,22-23H,10-11H2/t17-,18?,19+/m0/s1.
What are the key properties of (2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol?
(2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol has a molecular weight of 318.37 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol is sourced from PubChem (CID 87769450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).