(8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione

C21H22O6 — CID 25034322

IUPAC(8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione
SMILESO=C1C=CC2(C=C1)CC[C@]1(CC(O)C[C@@]3(CCC4(C=CC(=O)C=C4)O3)O1)O2
InChIInChI=1S/C21H22O6/c22-15-1-5-18(6-2-15)9-11-20(25-18)13-17(24)14-21(27-20)12-10-19(26-21)7-3-16(23)4-8-19/h1-8,17,24H,9-14H2/t17?,20-,21+
InChIKeyBWUOKXCUQDTZQU-PRJVBOEPSA-N
MW370.40 g/mol
LogP2.04
Rot. Bonds

About (8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione

(8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione (PubChem CID 25034322) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione.

Molecular Properties

Compound Name(8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione
PubChem CID25034322
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione
SMILESO=C1C=CC2(C=C1)CC[C@]1(CC(O)C[C@@]3(CCC4(C=CC(=O)C=C4)O3)O1)O2
InChIInChI=1S/C21H22O6/c22-15-1-5-18(6-2-15)9-11-20(25-18)13-17(24)14-21(27-20)12-10-19(26-21)7-3-16(23)4-8-19/h1-8,17,24H,9-14H2/t17?,20-,21+
InChIKeyBWUOKXCUQDTZQU-PRJVBOEPSA-N
XLogP2.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione with MolForge

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Related Compounds

2-[(2R)-2-hydroxyheptadecyl]-2-methoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one
CID 44448222
(2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 10047654
Aculeatin A
CID 10409797
Aculeatins B
CID 10454731
Aculeatin F
CID 24853600
Aculeatin E
CID 24853673
(2S,4R,6R)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 11373477
(+)-aculeatin B
CID 44587196
(8S,10S)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione
CID 25034321
[(2R,4R,6S)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate
CID 24853672
[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate
CID 24853676
2-Hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 72821550

Frequently Asked Questions

What is the IUPAC name of (8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione?
The IUPAC name of (8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione (CID 25034322) is (8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione.
What is the SMILES notation for (8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione?
The canonical SMILES for (8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione is O=C1C=CC2(C=C1)CC[C@]1(CC(O)C[C@@]3(CCC4(C=CC(=O)C=C4)O3)O1)O2.
What is the InChIKey of (8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione?
The InChIKey is BWUOKXCUQDTZQU-PRJVBOEPSA-N. The full InChI is InChI=1S/C21H22O6/c22-15-1-5-18(6-2-15)9-11-20(25-18)13-17(24)14-21(27-20)12-10-19(26-21)7-3-16(23)4-8-19/h1-8,17,24H,9-14H2/t17?,20-,21+.
What are the key properties of (8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione?
(8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione has a molecular weight of 370.40 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione is sourced from PubChem (CID 25034322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).