(1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione

C30H44O4 — CID 44566889

IUPAC(1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione
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[C@@H]12)OC(=O)[C@]61CO1
InChIInChI=1S/C30H44O4/c1-25(2)19-9-12-29(6)20(27(19,4)11-10-21(25)31)8-7-17-22-23-18(34-24(32)30(23)16-33-30)15-26(22,3)13-14-28(17,29)5/h17-20,22-23H,7-16H2,1-6H3/t17-,18-,19+,20-,22+,23-,26+,27+,28-,29-,30+/m1/s1
InChIKeyBSKDFVKLMLKTPZ-CIKWVUGESA-N
MW468.68 g/mol
LogP5.96
Rot. Bonds

About (1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione

(1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione (PubChem CID 44566889) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione.

Molecular Properties

Compound Name(1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione
PubChem CID44566889
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name(1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione
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[C@@H]12)OC(=O)[C@]61CO1
InChIInChI=1S/C30H44O4/c1-25(2)19-9-12-29(6)20(27(19,4)11-10-21(25)31)8-7-17-22-23-18(34-24(32)30(23)16-33-30)15-26(22,3)13-14-28(17,29)5/h17-20,22-23H,7-16H2,1-6H3/t17-,18-,19+,20-,22+,23-,26+,27+,28-,29-,30+/m1/s1
InChIKeyBSKDFVKLMLKTPZ-CIKWVUGESA-N
XLogP5.96
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione?
The IUPAC name of (1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione (CID 44566889) is (1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione.
What is the SMILES notation for (1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione?
The canonical SMILES for (1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione 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[C@@H]12)OC(=O)[C@]61CO1.
What is the InChIKey of (1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione?
The InChIKey is BSKDFVKLMLKTPZ-CIKWVUGESA-N. The full InChI is InChI=1S/C30H44O4/c1-25(2)19-9-12-29(6)20(27(19,4)11-10-21(25)31)8-7-17-22-23-18(34-24(32)30(23)16-33-30)15-26(22,3)13-14-28(17,29)5/h17-20,22-23H,7-16H2,1-6H3/t17-,18-,19+,20-,22+,23-,26+,27+,28-,29-,30+/m1/s1.
What are the key properties of (1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione?
(1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione has a molecular weight of 468.68 g/mol, XLogP of 5.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,10R,11R,14R,15S,16S,17R,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]-7,18-dione is sourced from PubChem (CID 44566889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).