(2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol

C33H26O5 — CID 91407822

IUPAC(2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Oc2cccc3cc4ccccc4cc23)OC[C@@H](Oc2cccc3cc4ccccc4cc23)[C@H]1O
InChIInChI=1S/C33H26O5/c34-31-30(37-28-13-5-11-24-15-20-7-1-3-9-22(20)17-26(24)28)19-36-33(32(31)35)38-29-14-6-12-25-16-21-8-2-4-10-23(21)18-27(25)29/h1-18,30-35H,19H2/t30-,31-,32+,33-/m1/s1
InChIKeyNSLKXNQYUWJEFR-NXVJRICRSA-N
MW502.57 g/mol
LogP6.20
Rot. Bonds4

About (2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol

(2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol (PubChem CID 91407822) has the molecular formula C33H26O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol
PubChem CID91407822
Molecular FormulaC33H26O5
Molecular Weight502.57 g/mol
Exact Mass502.18
IUPAC Name(2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Oc2cccc3cc4ccccc4cc23)OC[C@@H](Oc2cccc3cc4ccccc4cc23)[C@H]1O
InChIInChI=1S/C33H26O5/c34-31-30(37-28-13-5-11-24-15-20-7-1-3-9-22(20)17-26(24)28)19-36-33(32(31)35)38-29-14-6-12-25-16-21-8-2-4-10-23(21)18-27(25)29/h1-18,30-35H,19H2/t30-,31-,32+,33-/m1/s1
InChIKeyNSLKXNQYUWJEFR-NXVJRICRSA-N
XLogP6.20
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol (CID 91407822) is (2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol is O[C@@H]1[C@@H](Oc2cccc3cc4ccccc4cc23)OC[C@@H](Oc2cccc3cc4ccccc4cc23)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol?
The InChIKey is NSLKXNQYUWJEFR-NXVJRICRSA-N. The full InChI is InChI=1S/C33H26O5/c34-31-30(37-28-13-5-11-24-15-20-7-1-3-9-22(20)17-26(24)28)19-36-33(32(31)35)38-29-14-6-12-25-16-21-8-2-4-10-23(21)18-27(25)29/h1-18,30-35H,19H2/t30-,31-,32+,33-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol?
(2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol has a molecular weight of 502.57 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2,5-di(anthracen-1-yloxy)oxane-3,4-diol is sourced from PubChem (CID 91407822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).