CID 59806050

C28H35O8 — CID 59806050

IUPAC—
SMILESC=C1C[CH]C[C@@H]2CC=C[C@@H](C/C=C/C(=O)OC([C@@H](O)/C=C/C3CC(=O)C=CO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C28H35O8/c1-18-5-2-6-20-7-3-8-21(34-20)9-4-10-27(32)35-25(17-26-28(36-26)24(31)15-18)23(30)12-11-22-16-19(29)13-14-33-22/h2-4,8,10-14,20-26,28,30-31H,1,5-7,9,15-17H2/b10-4+,12-11+/t20-,21+,22?,23+,24+,25?,26+,28+/m1/s1
InChIKeyCKLUYYNSKLGUOO-GMUXGNBUSA-N
MW499.58 g/mol
LogP2.81
Rot. Bonds3

About CID 59806050

CID 59806050 (PubChem CID 59806050) has the molecular formula C28H35O8 and a molecular weight of 499.58 g/mol.

Molecular Properties

Compound NameCID 59806050
PubChem CID59806050
Molecular FormulaC28H35O8
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name—
SMILESC=C1C[CH]C[C@@H]2CC=C[C@@H](C/C=C/C(=O)OC([C@@H](O)/C=C/C3CC(=O)C=CO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C28H35O8/c1-18-5-2-6-20-7-3-8-21(34-20)9-4-10-27(32)35-25(17-26-28(36-26)24(31)15-18)23(30)12-11-22-16-19(29)13-14-33-22/h2-4,8,10-14,20-26,28,30-31H,1,5-7,9,15-17H2/b10-4+,12-11+/t20-,21+,22?,23+,24+,25?,26+,28+/m1/s1
InChIKeyCKLUYYNSKLGUOO-GMUXGNBUSA-N
XLogP2.81
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59806050?
The IUPAC name of CID 59806050 (CID 59806050) is not available.
What is the SMILES notation for CID 59806050?
The canonical SMILES for CID 59806050 is C=C1C[CH]C[C@@H]2CC=C[C@@H](C/C=C/C(=O)OC([C@@H](O)/C=C/C3CC(=O)C=CO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.
What is the InChIKey of CID 59806050?
The InChIKey is CKLUYYNSKLGUOO-GMUXGNBUSA-N. The full InChI is InChI=1S/C28H35O8/c1-18-5-2-6-20-7-3-8-21(34-20)9-4-10-27(32)35-25(17-26-28(36-26)24(31)15-18)23(30)12-11-22-16-19(29)13-14-33-22/h2-4,8,10-14,20-26,28,30-31H,1,5-7,9,15-17H2/b10-4+,12-11+/t20-,21+,22?,23+,24+,25?,26+,28+/m1/s1.
What are the key properties of CID 59806050?
CID 59806050 has a molecular weight of 499.58 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59806050 is sourced from PubChem (CID 59806050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).