CID 85209523

C24H30O9 — CID 85209523

IUPAC—
SMILESCC(=O)OCC12C(OC(C)=O)CC(C)C3(CC(c4ccoc4)OC3=O)C1CC(O)CC21CO1
InChIInChI=1S/C24H30O9/c1-13-6-20(32-15(3)26)24(12-30-14(2)25)19(7-17(27)8-22(24)11-31-22)23(13)9-18(33-21(23)28)16-4-5-29-10-16/h4-5,10,13,17-20,27H,6-9,11-12H2,1-3H3
InChIKeyHUPBOJIWABTVPP-UHFFFAOYSA-N
MW462.50 g/mol
LogP2.31
Rot. Bonds4

About CID 85209523

CID 85209523 (PubChem CID 85209523) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol.

Molecular Properties

Compound NameCID 85209523
PubChem CID85209523
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name—
SMILESCC(=O)OCC12C(OC(C)=O)CC(C)C3(CC(c4ccoc4)OC3=O)C1CC(O)CC21CO1
InChIInChI=1S/C24H30O9/c1-13-6-20(32-15(3)26)24(12-30-14(2)25)19(7-17(27)8-22(24)11-31-22)23(13)9-18(33-21(23)28)16-4-5-29-10-16/h4-5,10,13,17-20,27H,6-9,11-12H2,1-3H3
InChIKeyHUPBOJIWABTVPP-UHFFFAOYSA-N
XLogP2.31
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 11145571
CID 11145571
CID 162960872
CID 162960872
[5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
CID 162902846
[(1R,3S,4S,4aS,5'R,8aS)-5'-(furan-3-yl)-8,8a-bis(hydroxymethyl)-3-methyl-2'-oxospiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-1-yl] acetate
CID 162809187
[(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
CID 14396805
(2aR,4S,5'S,5aS,6S,7S,9R,9aR)-5'-(furan-3-yl)-4,9-dihydroxy-2a-(hydroxymethyl)-7-methylspiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2'-one
CID 163021247
dimethyl (1S,2R,4aR,5S,5'R,6S,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 162992763
5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione
CID 5259856
(1S,3S,5S,5'S,6R,7R,9R,10R)-5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione
CID 636452
[(4S,4aS,5'S,6R,7S,8S,8aS)-4-(chloromethyl)-5'-(furan-3-yl)-4,6-dihydroxy-7-methyl-2',3,5-trioxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-4a-yl]methyl acetate
CID 162937875
5'-(furan-3-yl)-2-hydroxy-11-(hydroxymethyl)-4-methylspiro[9-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,3'-oxolane]-2'-one
CID 163095198
[(1R,3R,4R,4aS)-5'-(furan-3-yl)-8-(hydroxymethyl)-3-methyl-2'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-1-yl] acetate
CID 23928128

Frequently Asked Questions

What is the IUPAC name of CID 85209523?
The IUPAC name of CID 85209523 (CID 85209523) is not available.
What is the SMILES notation for CID 85209523?
The canonical SMILES for CID 85209523 is CC(=O)OCC12C(OC(C)=O)CC(C)C3(CC(c4ccoc4)OC3=O)C1CC(O)CC21CO1.
What is the InChIKey of CID 85209523?
The InChIKey is HUPBOJIWABTVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O9/c1-13-6-20(32-15(3)26)24(12-30-14(2)25)19(7-17(27)8-22(24)11-31-22)23(13)9-18(33-21(23)28)16-4-5-29-10-16/h4-5,10,13,17-20,27H,6-9,11-12H2,1-3H3.
What are the key properties of CID 85209523?
CID 85209523 has a molecular weight of 462.50 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 85209523 is sourced from PubChem (CID 85209523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).