[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate

C29H44O6 — CID 100917921

IUPAC[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2[C@H](OO)C[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C29H44O6/c1-16-6-11-29(32-15-16)17(2)26-25(34-29)14-22-20-13-24(35-31)23-12-19(33-18(3)30)7-9-27(23,4)21(20)8-10-28(22,26)5/h12,16-17,19-22,24-26,31H,6-11,13-15H2,1-5H3/t16-,17+,19+,20-,21+,22+,24-,25+,26+,27-,28+,29-/m1/s1
InChIKeyMCXHJQBJWWKOOZ-IJYMGCSESA-N
MW488.67 g/mol
LogP5.75
Rot. Bonds2

About [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate

[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate (PubChem CID 100917921) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate
PubChem CID100917921
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2[C@H](OO)C[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C29H44O6/c1-16-6-11-29(32-15-16)17(2)26-25(34-29)14-22-20-13-24(35-31)23-12-19(33-18(3)30)7-9-27(23,4)21(20)8-10-28(22,26)5/h12,16-17,19-22,24-26,31H,6-11,13-15H2,1-5H3/t16-,17+,19+,20-,21+,22+,24-,25+,26+,27-,28+,29-/m1/s1
InChIKeyMCXHJQBJWWKOOZ-IJYMGCSESA-N
XLogP5.75
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate with MolForge

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Related Compounds

[(1S,2S,4R,5'R,6S,7R,8S,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
CID 163088482
actinium;(4S,6R,7S,9S,13R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one
CID 59068519
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 5351482
[(1R,2S,4S,5'R,6R,7R,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 99568040
[(4S,6R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 160922806
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate
CID 11329715
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate
CID 54581895
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate
CID 95371635
[(1R,2R,4R,5'S,6R,7R,8S,9S,12R,13R,16S,18R,19S)-19-acetyloxy-18-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 125033307
[(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 99732900
(1S,2R,4S,5'R,6R,7S,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
CID 124904322
[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-hydroxyacetate
CID 10116263

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate?
The IUPAC name of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate (CID 100917921) is [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate.
What is the SMILES notation for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate?
The canonical SMILES for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate is CC(=O)O[C@@H]1C=C2[C@H](OO)C[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1.
What is the InChIKey of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate?
The InChIKey is MCXHJQBJWWKOOZ-IJYMGCSESA-N. The full InChI is InChI=1S/C29H44O6/c1-16-6-11-29(32-15-16)17(2)26-25(34-29)14-22-20-13-24(35-31)23-12-19(33-18(3)30)7-9-27(23,4)21(20)8-10-28(22,26)5/h12,16-17,19-22,24-26,31H,6-11,13-15H2,1-5H3/t16-,17+,19+,20-,21+,22+,24-,25+,26+,27-,28+,29-/m1/s1.
What are the key properties of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate?
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate has a molecular weight of 488.67 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate is sourced from PubChem (CID 100917921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).