CID 20801727

C21H32O7 — CID 20801727

IUPAC—
SMILESOCC1(CO)COC2(CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)OC1
InChIInChI=1S/C21H32O7/c22-10-18(11-23)12-24-19(25-13-18)1-3-20(4-2-19)26-21(28-27-20)16-6-14-5-15(8-16)9-17(21)7-14/h14-17,22-23H,1-13H2
InChIKeyIMHDHKZLDKYDAK-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.10
Rot. Bonds2

About CID 20801727

CID 20801727 (PubChem CID 20801727) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol.

Molecular Properties

Compound NameCID 20801727
PubChem CID20801727
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name—
SMILESOCC1(CO)COC2(CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)OC1
InChIInChI=1S/C21H32O7/c22-10-18(11-23)12-24-19(25-13-18)1-3-20(4-2-19)26-21(28-27-20)16-6-14-5-15(8-16)9-17(21)7-14/h14-17,22-23H,1-13H2
InChIKeyIMHDHKZLDKYDAK-UHFFFAOYSA-N
XLogP2.10
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 20801727?
The IUPAC name of CID 20801727 (CID 20801727) is not available.
What is the SMILES notation for CID 20801727?
The canonical SMILES for CID 20801727 is OCC1(CO)COC2(CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)OC1.
What is the InChIKey of CID 20801727?
The InChIKey is IMHDHKZLDKYDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O7/c22-10-18(11-23)12-24-19(25-13-18)1-3-20(4-2-19)26-21(28-27-20)16-6-14-5-15(8-16)9-17(21)7-14/h14-17,22-23H,1-13H2.
What are the key properties of CID 20801727?
CID 20801727 has a molecular weight of 396.48 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20801727 is sourced from PubChem (CID 20801727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).