CID 162960872

C24H30O9 — CID 162960872

IUPAC—
SMILESCC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](O)[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CCC[C@]21CO1
InChIInChI=1S/C24H30O9/c1-13-19(27)20(32-15(3)26)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13)9-17(33-21(23)28)16-6-8-29-10-16/h6,8,10,13,17-20,27H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,19+,20-,22+,23-,24+/m1/s1
InChIKeyXJTLGPGBTUJJFW-WWWBXXGWSA-N
MW462.50 g/mol
LogP2.31
Rot. Bonds4

About CID 162960872

CID 162960872 (PubChem CID 162960872) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol.

Molecular Properties

Compound NameCID 162960872
PubChem CID162960872
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name—
SMILESCC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](O)[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CCC[C@]21CO1
InChIInChI=1S/C24H30O9/c1-13-19(27)20(32-15(3)26)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13)9-17(33-21(23)28)16-6-8-29-10-16/h6,8,10,13,17-20,27H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,19+,20-,22+,23-,24+/m1/s1
InChIKeyXJTLGPGBTUJJFW-WWWBXXGWSA-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

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CID 163093052
[(4R,4aR,5R,6R,7S,8aR)-5-acetyloxy-8-[2-(furan-2-yl)-2-hydroxyethyl]-6-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 11091620
[(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
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CID 100919411
CID 100919411
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[(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
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
[(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
[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

Frequently Asked Questions

What is the IUPAC name of CID 162960872?
The IUPAC name of CID 162960872 (CID 162960872) is not available.
What is the SMILES notation for CID 162960872?
The canonical SMILES for CID 162960872 is CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](O)[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CCC[C@]21CO1.
What is the InChIKey of CID 162960872?
The InChIKey is XJTLGPGBTUJJFW-WWWBXXGWSA-N. The full InChI is InChI=1S/C24H30O9/c1-13-19(27)20(32-15(3)26)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13)9-17(33-21(23)28)16-6-8-29-10-16/h6,8,10,13,17-20,27H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,19+,20-,22+,23-,24+/m1/s1.
What are the key properties of CID 162960872?
CID 162960872 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 162960872 is sourced from PubChem (CID 162960872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).