CID 88971789

C26H38O9 — CID 88971789

IUPAC—
SMILESC=C(C)C(=O)OCC(=O)OC[C@H]1O[C@H]2OC3(CCCCCC3)O[C@@H]2[C@H]2OC3(CCCCCC3)O[C@H]21
InChIInChI=1S/C26H38O9/c1-17(2)23(28)30-16-19(27)29-15-18-20-21(33-25(32-20)11-7-3-4-8-12-25)22-24(31-18)35-26(34-22)13-9-5-6-10-14-26/h18,20-22,24H,1,3-16H2,2H3/t18-,20+,21+,22-,24+/m1/s1
InChIKeyJKWBJASMXVKESC-ZPKUBSPLSA-N
MW494.58 g/mol
LogP3.67
Rot. Bonds5

About CID 88971789

CID 88971789 (PubChem CID 88971789) has the molecular formula C26H38O9 and a molecular weight of 494.58 g/mol.

Molecular Properties

Compound NameCID 88971789
PubChem CID88971789
Molecular FormulaC26H38O9
Molecular Weight494.58 g/mol
Exact Mass494.25
IUPAC Name—
SMILESC=C(C)C(=O)OCC(=O)OC[C@H]1O[C@H]2OC3(CCCCCC3)O[C@@H]2[C@H]2OC3(CCCCCC3)O[C@H]21
InChIInChI=1S/C26H38O9/c1-17(2)23(28)30-16-19(27)29-15-18-20-21(33-25(32-20)11-7-3-4-8-12-25)22-24(31-18)35-26(34-22)13-9-5-6-10-14-26/h18,20-22,24H,1,3-16H2,2H3/t18-,20+,21+,22-,24+/m1/s1
InChIKeyJKWBJASMXVKESC-ZPKUBSPLSA-N
XLogP3.67
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88971789?
The IUPAC name of CID 88971789 (CID 88971789) is not available.
What is the SMILES notation for CID 88971789?
The canonical SMILES for CID 88971789 is C=C(C)C(=O)OCC(=O)OC[C@H]1O[C@H]2OC3(CCCCCC3)O[C@@H]2[C@H]2OC3(CCCCCC3)O[C@H]21.
What is the InChIKey of CID 88971789?
The InChIKey is JKWBJASMXVKESC-ZPKUBSPLSA-N. The full InChI is InChI=1S/C26H38O9/c1-17(2)23(28)30-16-19(27)29-15-18-20-21(33-25(32-20)11-7-3-4-8-12-25)22-24(31-18)35-26(34-22)13-9-5-6-10-14-26/h18,20-22,24H,1,3-16H2,2H3/t18-,20+,21+,22-,24+/m1/s1.
What are the key properties of CID 88971789?
CID 88971789 has a molecular weight of 494.58 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88971789 is sourced from PubChem (CID 88971789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).