Pestalospirane A

C24H24O6 — CID 56600681

IUPAC—
SMILESC[C@H]1O[C@]2(C=Cc3cccc(O)c3CO2)[C@@H](C)O[C@@]12C=Cc1cccc(O)c1CO2
InChIInChI=1S/C24H24O6/c1-15-23(11-9-17-5-3-7-21(25)19(17)13-27-23)30-16(2)24(29-15)12-10-18-6-4-8-22(26)20(18)14-28-24/h3-12,15-16,25-26H,13-14H2,1-2H3/t15-,16-,23-,24+/m1/s1
InChIKeyGWADQOOKXMSEMY-TVKIDPOGSA-N
MW408.45 g/mol
LogP4.10
Rot. Bonds

About Pestalospirane A

Pestalospirane A (PubChem CID 56600681) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol.

Molecular Properties

Compound NamePestalospirane A
PubChem CID56600681
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name—
SMILESC[C@H]1O[C@]2(C=Cc3cccc(O)c3CO2)[C@@H](C)O[C@@]12C=Cc1cccc(O)c1CO2
InChIInChI=1S/C24H24O6/c1-15-23(11-9-17-5-3-7-21(25)19(17)13-27-23)30-16(2)24(29-15)12-10-18-6-4-8-22(26)20(18)14-28-24/h3-12,15-16,25-26H,13-14H2,1-2H3/t15-,16-,23-,24+/m1/s1
InChIKeyGWADQOOKXMSEMY-TVKIDPOGSA-N
XLogP4.10
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Pestalospirane A?
The IUPAC name of Pestalospirane A (CID 56600681) is not available.
What is the SMILES notation for Pestalospirane A?
The canonical SMILES for Pestalospirane A is C[C@H]1O[C@]2(C=Cc3cccc(O)c3CO2)[C@@H](C)O[C@@]12C=Cc1cccc(O)c1CO2.
What is the InChIKey of Pestalospirane A?
The InChIKey is GWADQOOKXMSEMY-TVKIDPOGSA-N. The full InChI is InChI=1S/C24H24O6/c1-15-23(11-9-17-5-3-7-21(25)19(17)13-27-23)30-16(2)24(29-15)12-10-18-6-4-8-22(26)20(18)14-28-24/h3-12,15-16,25-26H,13-14H2,1-2H3/t15-,16-,23-,24+/m1/s1.
What are the key properties of Pestalospirane A?
Pestalospirane A has a molecular weight of 408.45 g/mol, XLogP of 4.10, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Pestalospirane A is sourced from PubChem (CID 56600681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).