(1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone

C27H32O10 — CID 131750186

IUPAC(1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone
SMILESCC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1=O)[C@]4(C)[C@]31CO1
InChIInChI=1S/C27H32O10/c1-15-8-9-33-21(29)6-4-5-7-22(30)37-18-11-20-27(14-35-27)25(18,3)26(13-34-24(32)23(15)31)12-17(28)16(2)10-19(26)36-20/h4-7,10,15,18-20,23,31H,8-9,11-14H2,1-3H3/b6-4+,7-5+/t15-,18-,19-,20-,23+,25-,26-,27+/m1/s1
InChIKeyGOTYCQXAAKQUOD-VINXHBPISA-N
MW516.54 g/mol
LogP1.35
Rot. Bonds

About (1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone

(1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone (PubChem CID 131750186) has the molecular formula C27H32O10 and a molecular weight of 516.54 g/mol. Its IUPAC name is (1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone.

Molecular Properties

Compound Name(1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone
PubChem CID131750186
Molecular FormulaC27H32O10
Molecular Weight516.54 g/mol
Exact Mass516.20
IUPAC Name(1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone
SMILESCC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1=O)[C@]4(C)[C@]31CO1
InChIInChI=1S/C27H32O10/c1-15-8-9-33-21(29)6-4-5-7-22(30)37-18-11-20-27(14-35-27)25(18,3)26(13-34-24(32)23(15)31)12-17(28)16(2)10-19(26)36-20/h4-7,10,15,18-20,23,31H,8-9,11-14H2,1-3H3/b6-4+,7-5+/t15-,18-,19-,20-,23+,25-,26-,27+/m1/s1
InChIKeyGOTYCQXAAKQUOD-VINXHBPISA-N
XLogP1.35
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone?
The IUPAC name of (1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone (CID 131750186) is (1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone.
What is the SMILES notation for (1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone?
The canonical SMILES for (1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone is CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1=O)[C@]4(C)[C@]31CO1.
What is the InChIKey of (1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone?
The InChIKey is GOTYCQXAAKQUOD-VINXHBPISA-N. The full InChI is InChI=1S/C27H32O10/c1-15-8-9-33-21(29)6-4-5-7-22(30)37-18-11-20-27(14-35-27)25(18,3)26(13-34-24(32)23(15)31)12-17(28)16(2)10-19(26)36-20/h4-7,10,15,18-20,23,31H,8-9,11-14H2,1-3H3/b6-4+,7-5+/t15-,18-,19-,20-,23+,25-,26-,27+/m1/s1.
What are the key properties of (1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone?
(1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone has a molecular weight of 516.54 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8R,12S,13R,18E,20E,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone is sourced from PubChem (CID 131750186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).