(1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione

C30H42O5 — CID 44576097

IUPAC(1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@H]5[C@H]6[C@@H](C[C@]5(C)CC[C@@]4(C)[C@]3(C)CC(=O)[C@@H]12)OC(=O)[C@@]61CO1
InChIInChI=1S/C30H42O5/c1-25(2)20(32)9-10-27(4)19-8-7-16-21-22-18(35-24(33)30(22)15-34-30)14-26(21,3)11-12-28(16,5)29(19,6)13-17(31)23(25)27/h16,18-19,21-23H,7-15H2,1-6H3/t16-,18+,19+,21+,22+,23-,26-,27+,28+,29+,30+/m0/s1
InChIKeyIUHZXPYTKHFUND-JWAQLJLISA-N
MW482.66 g/mol
LogP5.14
Rot. Bonds

About (1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione

(1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione (PubChem CID 44576097) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is (1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione.

Molecular Properties

Compound Name(1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione
PubChem CID44576097
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name(1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@H]5[C@H]6[C@@H](C[C@]5(C)CC[C@@]4(C)[C@]3(C)CC(=O)[C@@H]12)OC(=O)[C@@]61CO1
InChIInChI=1S/C30H42O5/c1-25(2)20(32)9-10-27(4)19-8-7-16-21-22-18(35-24(33)30(22)15-34-30)14-26(21,3)11-12-28(16,5)29(19,6)13-17(31)23(25)27/h16,18-19,21-23H,7-15H2,1-6H3/t16-,18+,19+,21+,22+,23-,26-,27+,28+,29+,30+/m0/s1
InChIKeyIUHZXPYTKHFUND-JWAQLJLISA-N
XLogP5.14
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione?
The IUPAC name of (1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione (CID 44576097) is (1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione.
What is the SMILES notation for (1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione?
The canonical SMILES for (1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione is CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@H]5[C@H]6[C@@H](C[C@]5(C)CC[C@@]4(C)[C@]3(C)CC(=O)[C@@H]12)OC(=O)[C@@]61CO1.
What is the InChIKey of (1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione?
The InChIKey is IUHZXPYTKHFUND-JWAQLJLISA-N. The full InChI is InChI=1S/C30H42O5/c1-25(2)20(32)9-10-27(4)19-8-7-16-21-22-18(35-24(33)30(22)15-34-30)14-26(21,3)11-12-28(16,5)29(19,6)13-17(31)23(25)27/h16,18-19,21-23H,7-15H2,1-6H3/t16-,18+,19+,21+,22+,23-,26-,27+,28+,29+,30+/m0/s1.
What are the key properties of (1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione?
(1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione has a molecular weight of 482.66 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione is sourced from PubChem (CID 44576097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).