[(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate

C26H40O9 — CID 58610565

IUPAC[(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
SMILESC=C1[C@H]2CC(OC(C)=O)C3[C@]45CCCC(C)(C)C4[C@H](OOCC)[C@](O)(OC5)[C@@]3([C@@H]1OOCC)[C@@H]2O
InChIInChI=1S/C26H40O9/c1-7-31-34-21-14(3)16-12-17(33-15(4)27)18-24-11-9-10-23(5,6)19(24)22(35-32-8-2)26(29,30-13-24)25(18,21)20(16)28/h16-22,28-29H,3,7-13H2,1-2,4-6H3/t16-,17?,18?,19?,20-,21-,22+,24-,25-,26+/m1/s1
InChIKeyUHJRJAJZJXVQMS-PIEGPHBYSA-N
MW496.60 g/mol
LogP2.69
Rot. Bonds7

About [(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate

[(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate (PubChem CID 58610565) has the molecular formula C26H40O9 and a molecular weight of 496.60 g/mol. Its IUPAC name is [(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
PubChem CID58610565
Molecular FormulaC26H40O9
Molecular Weight496.60 g/mol
Exact Mass496.27
IUPAC Name[(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
SMILESC=C1[C@H]2CC(OC(C)=O)C3[C@]45CCCC(C)(C)C4[C@H](OOCC)[C@](O)(OC5)[C@@]3([C@@H]1OOCC)[C@@H]2O
InChIInChI=1S/C26H40O9/c1-7-31-34-21-14(3)16-12-17(33-15(4)27)18-24-11-9-10-23(5,6)19(24)22(35-32-8-2)26(29,30-13-24)25(18,21)20(16)28/h16-22,28-29H,3,7-13H2,1-2,4-6H3/t16-,17?,18?,19?,20-,21-,22+,24-,25-,26+/m1/s1
InChIKeyUHJRJAJZJXVQMS-PIEGPHBYSA-N
XLogP2.69
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate with MolForge

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Related Compounds

[(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 58610560
[(1S,8S,9S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 146159737
[(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 162994021
[(1S,2S,3S,5S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 162896411
[(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate
CID 71676407
(3-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162986684
[(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate
CID 122371387
[(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 20704706
[(1R,2S,3R,5R,8S,9S,10S,11R,12R)-3,9,10-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 70697969
methyl 2-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-methylidenecyclopentyl]acetate
CID 123612113
[3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 163041809
[(1R,2S,3R,5S,6S,8S,9S,10S,11R,15S)-3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 100937099

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate?
The IUPAC name of [(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate (CID 58610565) is [(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate.
What is the SMILES notation for [(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate?
The canonical SMILES for [(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate is C=C1[C@H]2CC(OC(C)=O)C3[C@]45CCCC(C)(C)C4[C@H](OOCC)[C@](O)(OC5)[C@@]3([C@@H]1OOCC)[C@@H]2O.
What is the InChIKey of [(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate?
The InChIKey is UHJRJAJZJXVQMS-PIEGPHBYSA-N. The full InChI is InChI=1S/C26H40O9/c1-7-31-34-21-14(3)16-12-17(33-15(4)27)18-24-11-9-10-23(5,6)19(24)22(35-32-8-2)26(29,30-13-24)25(18,21)20(16)28/h16-22,28-29H,3,7-13H2,1-2,4-6H3/t16-,17?,18?,19?,20-,21-,22+,24-,25-,26+/m1/s1.
What are the key properties of [(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate?
[(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate has a molecular weight of 496.60 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,7R,8R,9R,10S,18R)-7,10-bis(ethylperoxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate is sourced from PubChem (CID 58610565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).