CID 125035644

C23H26O8 — CID 125035644

IUPAC—
SMILESCOC(=O)[C@@]12C[C@@]3(C(=O)OC)[C@@H]4C[C@]5(CCC(=O)O5)[C@H]1[C@H]4[C@@H]1[C@@H]3[C@@]3(CCC(=O)O3)C[C@@H]12
InChIInChI=1S/C23H26O8/c1-28-18(26)22-9-23(19(27)29-2)11-8-20(5-3-12(24)30-20)16(22)15(11)14-10(22)7-21(17(14)23)6-4-13(25)31-21/h10-11,14-17H,3-9H2,1-2H3/t10-,11+,14-,15-,16-,17-,20-,21-,22-,23-/m1/s1
InChIKeyQUPYCPXBIYTYNR-OPSHOLEYSA-N
MW430.45 g/mol
LogP1.39
Rot. Bonds2

About CID 125035644

CID 125035644 (PubChem CID 125035644) has the molecular formula C23H26O8 and a molecular weight of 430.45 g/mol.

Molecular Properties

Compound NameCID 125035644
PubChem CID125035644
Molecular FormulaC23H26O8
Molecular Weight430.45 g/mol
Exact Mass430.16
IUPAC Name—
SMILESCOC(=O)[C@@]12C[C@@]3(C(=O)OC)[C@@H]4C[C@]5(CCC(=O)O5)[C@H]1[C@H]4[C@@H]1[C@@H]3[C@@]3(CCC(=O)O3)C[C@@H]12
InChIInChI=1S/C23H26O8/c1-28-18(26)22-9-23(19(27)29-2)11-8-20(5-3-12(24)30-20)16(22)15(11)14-10(22)7-21(17(14)23)6-4-13(25)31-21/h10-11,14-17H,3-9H2,1-2H3/t10-,11+,14-,15-,16-,17-,20-,21-,22-,23-/m1/s1
InChIKeyQUPYCPXBIYTYNR-OPSHOLEYSA-N
XLogP1.39
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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methyl (2R)-2-[(1R)-1-deuterio-2-methoxy-2-oxoethyl]-5-oxooxolane-2-carboxylate
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9-hydroxy-7-methyl-1-oxaspiro[4.4]nonan-2-one
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methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 727231
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
methyl 5-oxo-2-pyridin-4-ylsulfanyloxolane-2-carboxylate
CID 14798666
dimethyl (1R,2S,3R,4S,5R,6S,10R,11R,12R,13S,14R,15S)-7,18-dioxo-19,20-dioxanonacyclo[13.3.1.16,10.01,15.02,12.03,14.04,11.05,13.06,10]icosane-12,13-dicarboxylate
CID 124921773
dimethyl (1S,2R,3S,4R,5S,6S,10R,11R,12S,13R,14R,15R)-7,18-dioxo-19,20-dioxanonacyclo[13.3.1.16,10.01,15.02,12.03,14.04,11.05,13.06,10]icosane-12,13-dicarboxylate
CID 124921774
methyl 2-(2-methyl-5-oxooxolan-2-yl)acetate
CID 14542737
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 125035644?
The IUPAC name of CID 125035644 (CID 125035644) is not available.
What is the SMILES notation for CID 125035644?
The canonical SMILES for CID 125035644 is COC(=O)[C@@]12C[C@@]3(C(=O)OC)[C@@H]4C[C@]5(CCC(=O)O5)[C@H]1[C@H]4[C@@H]1[C@@H]3[C@@]3(CCC(=O)O3)C[C@@H]12.
What is the InChIKey of CID 125035644?
The InChIKey is QUPYCPXBIYTYNR-OPSHOLEYSA-N. The full InChI is InChI=1S/C23H26O8/c1-28-18(26)22-9-23(19(27)29-2)11-8-20(5-3-12(24)30-20)16(22)15(11)14-10(22)7-21(17(14)23)6-4-13(25)31-21/h10-11,14-17H,3-9H2,1-2H3/t10-,11+,14-,15-,16-,17-,20-,21-,22-,23-/m1/s1.
What are the key properties of CID 125035644?
CID 125035644 has a molecular weight of 430.45 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 125035644 is sourced from PubChem (CID 125035644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).