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

C27H32O8 — CID 172897935

IUPAC(1R,3R,8R,12E,18E,20E,25R,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione
SMILESCC1=C[C@H]2O[C@@H]3CC4OC(=O)/C=C/C=C/C(=O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@@]4(C)[C@]31CO1
InChIInChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4+,7-5+,18-13+/t19?,20-,21-,25+,26-,27+/m1/s1
InChIKeyGXCGYHWSYNQVHU-NOEOPROHSA-N
MW484.55 g/mol
LogP3.12
Rot. Bonds

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

(1R,3R,8R,12E,18E,20E,25R,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione (PubChem CID 172897935) has the molecular formula C27H32O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is (1R,3R,8R,12E,18E,20E,25R,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione.

Molecular Properties

Compound Name(1R,3R,8R,12E,18E,20E,25R,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione
PubChem CID172897935
Molecular FormulaC27H32O8
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Name(1R,3R,8R,12E,18E,20E,25R,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione
SMILESCC1=C[C@H]2O[C@@H]3CC4OC(=O)/C=C/C=C/C(=O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@@]4(C)[C@]31CO1
InChIInChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4+,7-5+,18-13+/t19?,20-,21-,25+,26-,27+/m1/s1
InChIKeyGXCGYHWSYNQVHU-NOEOPROHSA-N
XLogP3.12
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

CID 171369791
CID 171369791
(1R,3R,8R,12E,18E,20E,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione
CID 91809636
(1R,3R,8R,12E,18Z,20Z,24R,25S,26S)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione
CID 22524987
(1R,3S,8R,12E,17R,18R,19E,21Z,25R,26S,27S)-18-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione
CID 163020790
(1R,3R,8R,12Z,17S,18Z,20Z,24R,25S,26S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione
CID 22836902
(1R,3R,8R,12S,13R,18E,20Z,24S,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]-11,17,22-trione
CID 5352025
(1R,3R,8R,12S,13R,20Z,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]-11,17,22-trione
CID 171123441
(18E,20Z)-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]-11,17,22-trione
CID 5369716
(1R,3R,8R,12Z,19Z,21Z,25R,26S)-14-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione
CID 6450461
(1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione
CID 162901769
(2Z,4Z,8R,9S,10S,11R,13R,18R,22Z)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-2,4,14,22-tetraene-10,2'-oxirane]-6,21,26-trione
CID 18293504
(1R,3R,8R,12E,18E,20Z,25S,26S)-17-(1-hydroxyethyl)-13,25-dimethyl-11,22-dioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-5-carboxylic acid
CID 163339286

Frequently Asked Questions

What is the IUPAC name of (1R,3R,8R,12E,18E,20E,25R,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione?
The IUPAC name of (1R,3R,8R,12E,18E,20E,25R,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione (CID 172897935) is (1R,3R,8R,12E,18E,20E,25R,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione.
What is the SMILES notation for (1R,3R,8R,12E,18E,20E,25R,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione?
The canonical SMILES for (1R,3R,8R,12E,18E,20E,25R,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione is CC1=C[C@H]2O[C@@H]3CC4OC(=O)/C=C/C=C/C(=O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@@]4(C)[C@]31CO1.
What is the InChIKey of (1R,3R,8R,12E,18E,20E,25R,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione?
The InChIKey is GXCGYHWSYNQVHU-NOEOPROHSA-N. The full InChI is InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4+,7-5+,18-13+/t19?,20-,21-,25+,26-,27+/m1/s1.
What are the key properties of (1R,3R,8R,12E,18E,20E,25R,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione?
(1R,3R,8R,12E,18E,20E,25R,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione has a molecular weight of 484.55 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8R,12E,18E,20E,25R,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione is sourced from PubChem (CID 172897935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).