CID 20801726

C26H36O6 — CID 20801726

IUPAC—
SMILESC1C2CC3CC1CC(C2)C31OOC2(CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)O1
InChIInChI=1S/C26H36O6/c1-2-24(28-26(32-30-24)21-11-17-6-18(13-21)14-22(26)12-17)4-3-23(1)27-25(31-29-23)19-7-15-5-16(9-19)10-20(25)8-15/h15-22H,1-14H2
InChIKeyJWVLKTGODKWHAF-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.21
Rot. Bonds

About CID 20801726

CID 20801726 (PubChem CID 20801726) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol.

Molecular Properties

Compound NameCID 20801726
PubChem CID20801726
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name—
SMILESC1C2CC3CC1CC(C2)C31OOC2(CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)O1
InChIInChI=1S/C26H36O6/c1-2-24(28-26(32-30-24)21-11-17-6-18(13-21)14-22(26)12-17)4-3-23(1)27-25(31-29-23)19-7-15-5-16(9-19)10-20(25)8-15/h15-22H,1-14H2
InChIKeyJWVLKTGODKWHAF-UHFFFAOYSA-N
XLogP5.21
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 20801726?
The IUPAC name of CID 20801726 (CID 20801726) is not available.
What is the SMILES notation for CID 20801726?
The canonical SMILES for CID 20801726 is C1C2CC3CC1CC(C2)C31OOC2(CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)O1.
What is the InChIKey of CID 20801726?
The InChIKey is JWVLKTGODKWHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O6/c1-2-24(28-26(32-30-24)21-11-17-6-18(13-21)14-22(26)12-17)4-3-23(1)27-25(31-29-23)19-7-15-5-16(9-19)10-20(25)8-15/h15-22H,1-14H2.
What are the key properties of CID 20801726?
CID 20801726 has a molecular weight of 444.57 g/mol, XLogP of 5.21, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20801726 is sourced from PubChem (CID 20801726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).