(1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione

C23H28O6 — CID 59653237

IUPAC(1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione
SMILESCC12CC3O[C@@]34C(C1CC[C@@]21CCC(=O)O1)[C@H]1C[C@]2(CC(=O)CCC24C)OC1=O
InChIInChI=1S/C23H28O6/c1-19-11-15-23(27-15)17(14(19)4-7-21(19)8-5-16(25)28-21)13-10-22(29-18(13)26)9-12(24)3-6-20(22,23)2/h13-15,17H,3-11H2,1-2H3/t13-,14?,15?,17?,19?,20?,21-,22+,23-/m1/s1
InChIKeyGKGPWXIAVWEPCW-GXBWORFJSA-N
MW400.47 g/mol
LogP2.71
Rot. Bonds

About (1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione

(1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione (PubChem CID 59653237) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is (1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione.

Molecular Properties

Compound Name(1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione
PubChem CID59653237
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name(1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione
SMILESCC12CC3O[C@@]34C(C1CC[C@@]21CCC(=O)O1)[C@H]1C[C@]2(CC(=O)CCC24C)OC1=O
InChIInChI=1S/C23H28O6/c1-19-11-15-23(27-15)17(14(19)4-7-21(19)8-5-16(25)28-21)13-10-22(29-18(13)26)9-12(24)3-6-20(22,23)2/h13-15,17H,3-11H2,1-2H3/t13-,14?,15?,17?,19?,20?,21-,22+,23-/m1/s1
InChIKeyGKGPWXIAVWEPCW-GXBWORFJSA-N
XLogP2.71
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione?
The IUPAC name of (1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione (CID 59653237) is (1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione.
What is the SMILES notation for (1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione?
The canonical SMILES for (1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione is CC12CC3O[C@@]34C(C1CC[C@@]21CCC(=O)O1)[C@H]1C[C@]2(CC(=O)CCC24C)OC1=O.
What is the InChIKey of (1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione?
The InChIKey is GKGPWXIAVWEPCW-GXBWORFJSA-N. The full InChI is InChI=1S/C23H28O6/c1-19-11-15-23(27-15)17(14(19)4-7-21(19)8-5-16(25)28-21)13-10-22(29-18(13)26)9-12(24)3-6-20(22,23)2/h13-15,17H,3-11H2,1-2H3/t13-,14?,15?,17?,19?,20?,21-,22+,23-/m1/s1.
What are the key properties of (1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione?
(1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione has a molecular weight of 400.47 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione is sourced from PubChem (CID 59653237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).