(1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione

C24H26O7 — CID 139589818

IUPAC(1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione
SMILESC[C@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@@H]4[C@@]5(C)C(=C1O[C@H]5C=C1C(=CC(=O)OC1(C)C)[C@@]41CO1)[C@H]23
InChIInChI=1S/C24H26O7/c1-10-18-16-17-19(28-10)30-20(26)22(17,4)8-13-23(16,5)14(29-18)6-11-12(24(13)9-27-24)7-15(25)31-21(11,2)3/h6-7,10,13-14,17,19H,8-9H2,1-5H3/t10-,13-,14+,17-,19-,22-,23-,24+/m1/s1
InChIKeyRGQOTIXSCBSMSR-UHRNAULPSA-N
MW426.47 g/mol
LogP2.56
Rot. Bonds

About (1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione

(1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione (PubChem CID 139589818) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is (1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione.

Molecular Properties

Compound Name(1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione
PubChem CID139589818
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name(1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione
SMILESC[C@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@@H]4[C@@]5(C)C(=C1O[C@H]5C=C1C(=CC(=O)OC1(C)C)[C@@]41CO1)[C@H]23
InChIInChI=1S/C24H26O7/c1-10-18-16-17-19(28-10)30-20(26)22(17,4)8-13-23(16,5)14(29-18)6-11-12(24(13)9-27-24)7-15(25)31-21(11,2)3/h6-7,10,13-14,17,19H,8-9H2,1-5H3/t10-,13-,14+,17-,19-,22-,23-,24+/m1/s1
InChIKeyRGQOTIXSCBSMSR-UHRNAULPSA-N
XLogP2.56
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione?
The IUPAC name of (1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione (CID 139589818) is (1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione.
What is the SMILES notation for (1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione?
The canonical SMILES for (1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione is C[C@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@@H]4[C@@]5(C)C(=C1O[C@H]5C=C1C(=CC(=O)OC1(C)C)[C@@]41CO1)[C@H]23.
What is the InChIKey of (1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione?
The InChIKey is RGQOTIXSCBSMSR-UHRNAULPSA-N. The full InChI is InChI=1S/C24H26O7/c1-10-18-16-17-19(28-10)30-20(26)22(17,4)8-13-23(16,5)14(29-18)6-11-12(24(13)9-27-24)7-15(25)31-21(11,2)3/h6-7,10,13-14,17,19H,8-9H2,1-5H3/t10-,13-,14+,17-,19-,22-,23-,24+/m1/s1.
What are the key properties of (1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione?
(1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione has a molecular weight of 426.47 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10S,13R,15R,18R,19S,21S)-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione is sourced from PubChem (CID 139589818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).