(2R)-5-chrysen-3-yl-2-(hydroxymethyl)oxolan-3-ol

C23H20O3 — CID 59919947

IUPAC(2R)-5-chrysen-3-yl-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1OC(c2ccc3ccc4c5ccccc5ccc4c3c2)CC1O
InChIInChI=1S/C23H20O3/c24-13-23-21(25)12-22(26-23)16-6-5-15-8-9-18-17-4-2-1-3-14(17)7-10-19(18)20(15)11-16/h1-11,21-25H,12-13H2/t21?,22?,23-/m1/s1
InChIKeyOMTIFSCESVWRMM-XPPIMPSXSA-N
MW344.41 g/mol
LogP4.33
Rot. Bonds2

About (2R)-5-chrysen-3-yl-2-(hydroxymethyl)oxolan-3-ol

(2R)-5-chrysen-3-yl-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 59919947) has the molecular formula C23H20O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2R)-5-chrysen-3-yl-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R)-5-chrysen-3-yl-2-(hydroxymethyl)oxolan-3-ol
PubChem CID59919947
Molecular FormulaC23H20O3
Molecular Weight344.41 g/mol
Exact Mass344.14
IUPAC Name(2R)-5-chrysen-3-yl-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1OC(c2ccc3ccc4c5ccccc5ccc4c3c2)CC1O
InChIInChI=1S/C23H20O3/c24-13-23-21(25)12-22(26-23)16-6-5-15-8-9-18-17-4-2-1-3-14(17)7-10-19(18)20(15)11-16/h1-11,21-25H,12-13H2/t21?,22?,23-/m1/s1
InChIKeyOMTIFSCESVWRMM-XPPIMPSXSA-N
XLogP4.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.33
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)-5-chrysen-3-yl-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R)-5-chrysen-3-yl-2-(hydroxymethyl)oxolan-3-ol (CID 59919947) is (2R)-5-chrysen-3-yl-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R)-5-chrysen-3-yl-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R)-5-chrysen-3-yl-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1OC(c2ccc3ccc4c5ccccc5ccc4c3c2)CC1O.
What is the InChIKey of (2R)-5-chrysen-3-yl-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is OMTIFSCESVWRMM-XPPIMPSXSA-N. The full InChI is InChI=1S/C23H20O3/c24-13-23-21(25)12-22(26-23)16-6-5-15-8-9-18-17-4-2-1-3-14(17)7-10-19(18)20(15)11-16/h1-11,21-25H,12-13H2/t21?,22?,23-/m1/s1.
What are the key properties of (2R)-5-chrysen-3-yl-2-(hydroxymethyl)oxolan-3-ol?
(2R)-5-chrysen-3-yl-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 344.41 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-chrysen-3-yl-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 59919947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).