(1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione

C24H28O7 — CID 56610039

IUPAC(1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@]4(OCOCC(=O)OCC4=O)[C@@]3(C)C[C@@H]3O[C@@]312
InChIInChI=1S/C24H28O7/c1-21-7-5-15(25)9-14(21)3-4-17-16-6-8-23(22(16,2)10-19-24(17,21)31-19)18(26)11-29-20(27)12-28-13-30-23/h5,7,9,16-17,19H,3-4,6,8,10-13H2,1-2H3/t16-,17-,19-,21-,22-,23-,24+/m0/s1
InChIKeyCVVQUWXSXAMZJP-GFPJEMOGSA-N
MW428.48 g/mol
LogP2.28
Rot. Bonds

About (1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione

(1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione (PubChem CID 56610039) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is (1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione.

Molecular Properties

Compound Name(1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione
PubChem CID56610039
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name(1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@]4(OCOCC(=O)OCC4=O)[C@@]3(C)C[C@@H]3O[C@@]312
InChIInChI=1S/C24H28O7/c1-21-7-5-15(25)9-14(21)3-4-17-16-6-8-23(22(16,2)10-19-24(17,21)31-19)18(26)11-29-20(27)12-28-13-30-23/h5,7,9,16-17,19H,3-4,6,8,10-13H2,1-2H3/t16-,17-,19-,21-,22-,23-,24+/m0/s1
InChIKeyCVVQUWXSXAMZJP-GFPJEMOGSA-N
XLogP2.28
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione with MolForge

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Related Compounds

(1S,2S,10R,11S,15S,17S)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-5,14-dione
CID 125033952
(1S,2S,10S,11R,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 139036095
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 11876519
2-[(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoacetaldehyde
CID 101462843
[(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate
CID 10343648
(1S,2S,10S,11S,13S,14R,15S,17R)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 131675561
(2S,10S,11S,13R,14S,15S)-13,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 53486388
[2-[(1S,2S,13S,14R,15S,17R)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 58752656
3-hydroxy-4-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-4-oxobutanoic acid
CID 87914470
[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 71300503
S-(hydroxymethyl) (1S,3R,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carbothioate
CID 58653063
[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] propanoate
CID 154746983

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione?
The IUPAC name of (1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione (CID 56610039) is (1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione.
What is the SMILES notation for (1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione?
The canonical SMILES for (1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@]4(OCOCC(=O)OCC4=O)[C@@]3(C)C[C@@H]3O[C@@]312.
What is the InChIKey of (1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione?
The InChIKey is CVVQUWXSXAMZJP-GFPJEMOGSA-N. The full InChI is InChI=1S/C24H28O7/c1-21-7-5-15(25)9-14(21)3-4-17-16-6-8-23(22(16,2)10-19-24(17,21)31-19)18(26)11-29-20(27)12-28-13-30-23/h5,7,9,16-17,19H,3-4,6,8,10-13H2,1-2H3/t16-,17-,19-,21-,22-,23-,24+/m0/s1.
What are the key properties of (1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione?
(1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione has a molecular weight of 428.48 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione is sourced from PubChem (CID 56610039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).