CID 102056498

C22H24O9 — CID 102056498

IUPAC—
SMILESCC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@@]13CC[C@](O)(O3)[C@@]21CO1
InChIInChI=1S/C22H24O9/c1-12-7-16(24)19(10-28-13(2)23)20(4-5-22(26,31-20)21(19)11-29-21)18(12)8-15(30-17(18)25)14-3-6-27-9-14/h3,6,9,12,15,26H,4-5,7-8,10-11H2,1-2H3/t12-,15+,18+,19-,20+,21-,22+/m1/s1
InChIKeyRWSIBVCAEXFVEV-NUGYFRPGSA-N
MW432.43 g/mol
LogP1.43
Rot. Bonds3

About CID 102056498

CID 102056498 (PubChem CID 102056498) has the molecular formula C22H24O9 and a molecular weight of 432.43 g/mol.

Molecular Properties

Compound NameCID 102056498
PubChem CID102056498
Molecular FormulaC22H24O9
Molecular Weight432.43 g/mol
Exact Mass432.14
IUPAC Name—
SMILESCC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@@]13CC[C@](O)(O3)[C@@]21CO1
InChIInChI=1S/C22H24O9/c1-12-7-16(24)19(10-28-13(2)23)20(4-5-22(26,31-20)21(19)11-29-21)18(12)8-15(30-17(18)25)14-3-6-27-9-14/h3,6,9,12,15,26H,4-5,7-8,10-11H2,1-2H3/t12-,15+,18+,19-,20+,21-,22+/m1/s1
InChIKeyRWSIBVCAEXFVEV-NUGYFRPGSA-N
XLogP1.43
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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[(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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dimethyl 8-acetyloxy-5'-(furan-3-yl)-6-methyl-2'-oxospiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,1-dicarboxylate
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[5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] 2-methylbutanoate
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(3R,4R,4aS,5'R,7R,8R,8aR)-5'-(furan-3-yl)-3,4,8a-trihydroxy-4,4a,7-trimethylspiro[1,2,3,5,6,7-hexahydronaphthalene-8,3'-oxolane]-2'-one
CID 162852044
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
(3R,4R,5'S)-5'-(furan-3-yl)-3-methylspiro[2,3,5,6,7,8-hexahydronaphthalene-4,3'-oxolane]-1,2'-dione
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Frequently Asked Questions

What is the IUPAC name of CID 102056498?
The IUPAC name of CID 102056498 (CID 102056498) is not available.
What is the SMILES notation for CID 102056498?
The canonical SMILES for CID 102056498 is CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@@]13CC[C@](O)(O3)[C@@]21CO1.
What is the InChIKey of CID 102056498?
The InChIKey is RWSIBVCAEXFVEV-NUGYFRPGSA-N. The full InChI is InChI=1S/C22H24O9/c1-12-7-16(24)19(10-28-13(2)23)20(4-5-22(26,31-20)21(19)11-29-21)18(12)8-15(30-17(18)25)14-3-6-27-9-14/h3,6,9,12,15,26H,4-5,7-8,10-11H2,1-2H3/t12-,15+,18+,19-,20+,21-,22+/m1/s1.
What are the key properties of CID 102056498?
CID 102056498 has a molecular weight of 432.43 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102056498 is sourced from PubChem (CID 102056498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).