CID 167276426

C27H35NO6 — CID 167276426

IUPAC—
SMILESO=C(Oc1ccc(C2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1)N1CCOCC1
InChIInChI=1S/C27H35NO6/c29-25(28-8-10-30-11-9-28)31-24-5-3-20(4-6-24)21-2-1-7-26(17-21)32-27(34-33-26)22-13-18-12-19(15-22)16-23(27)14-18/h3-6,18-19,21-23H,1-2,7-17H2/t18?,19?,21?,22?,23?,26-,27?/m1/s1
InChIKeyHIKWPSUCVIXYPO-MCUMNHQISA-N
MW469.58 g/mol
LogP5.00
Rot. Bonds2

About CID 167276426

CID 167276426 (PubChem CID 167276426) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol.

Molecular Properties

Compound NameCID 167276426
PubChem CID167276426
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Name—
SMILESO=C(Oc1ccc(C2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1)N1CCOCC1
InChIInChI=1S/C27H35NO6/c29-25(28-8-10-30-11-9-28)31-24-5-3-20(4-6-24)21-2-1-7-26(17-21)32-27(34-33-26)22-13-18-12-19(15-22)16-23(27)14-18/h3-6,18-19,21-23H,1-2,7-17H2/t18?,19?,21?,22?,23?,26-,27?/m1/s1
InChIKeyHIKWPSUCVIXYPO-MCUMNHQISA-N
XLogP5.00
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.00
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 167276426?
The IUPAC name of CID 167276426 (CID 167276426) is not available.
What is the SMILES notation for CID 167276426?
The canonical SMILES for CID 167276426 is O=C(Oc1ccc(C2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1)N1CCOCC1.
What is the InChIKey of CID 167276426?
The InChIKey is HIKWPSUCVIXYPO-MCUMNHQISA-N. The full InChI is InChI=1S/C27H35NO6/c29-25(28-8-10-30-11-9-28)31-24-5-3-20(4-6-24)21-2-1-7-26(17-21)32-27(34-33-26)22-13-18-12-19(15-22)16-23(27)14-18/h3-6,18-19,21-23H,1-2,7-17H2/t18?,19?,21?,22?,23?,26-,27?/m1/s1.
What are the key properties of CID 167276426?
CID 167276426 has a molecular weight of 469.58 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167276426 is sourced from PubChem (CID 167276426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).