[(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate

C28H44O8 — CID 163129705

IUPAC[(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate
SMILESC=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](CC[C@@](C)(O)[C@H]42)[C@@H](C)C(=O)O[C@@]3(C)[C@H](OC(=O)CCCCCCC)C[C@H]1OO
InChIInChI=1S/C28H44O8/c1-6-7-8-9-10-11-22(29)34-21-15-19(36-32)16(2)14-20-24-23-18(12-13-27(24,4)31)17(3)26(30)35-28(21,5)25(23)33-20/h17-21,23-25,31-32H,2,6-15H2,1,3-5H3/t17-,18+,19-,20+,21-,23+,24+,25+,27-,28+/m1/s1
InChIKeyFQYWDCMNYVHHHF-FFLVXDDRSA-N
MW508.65 g/mol
LogP4.58
Rot. Bonds8

About [(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate

[(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate (PubChem CID 163129705) has the molecular formula C28H44O8 and a molecular weight of 508.65 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate
PubChem CID163129705
Molecular FormulaC28H44O8
Molecular Weight508.65 g/mol
Exact Mass508.30
IUPAC Name[(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate
SMILESC=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](CC[C@@](C)(O)[C@H]42)[C@@H](C)C(=O)O[C@@]3(C)[C@H](OC(=O)CCCCCCC)C[C@H]1OO
InChIInChI=1S/C28H44O8/c1-6-7-8-9-10-11-22(29)34-21-15-19(36-32)16(2)14-20-24-23-18(12-13-27(24,4)31)17(3)26(30)35-28(21,5)25(23)33-20/h17-21,23-25,31-32H,2,6-15H2,1,3-5H3/t17-,18+,19-,20+,21-,23+,24+,25+,27-,28+/m1/s1
InChIKeyFQYWDCMNYVHHHF-FFLVXDDRSA-N
XLogP4.58
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate with MolForge

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Related Compounds

[(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-4-hydroxy-4,8,11-trimethyl-15-methylidene-12-octanoyloxy-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-14-yl] octanoate
CID 163126329
[(2S,3R,4R,8R,11S,12R)-4,14-dihydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate
CID 163019125
[(1R,2R,3S,4R,7R,8S,12S,17R)-4-hydroxy-4,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate
CID 134827982
(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate
CID 163107020
(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate
CID 163112851
[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
CID 11112959
[(1S,2R,3S,4S,7R,8S,11S,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
CID 163028285
[(1R,2R,3R,7R,8S,9S,10S,11S,14R)-14-butanoyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] hexadecanoate
CID 71574043
[(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 168849518
(12-hydroperoxy-4-hydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate
CID 163114590
[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate
CID 91533709
[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate
CID 51032480

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate?
The IUPAC name of [(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate (CID 163129705) is [(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate.
What is the SMILES notation for [(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate?
The canonical SMILES for [(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate is C=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](CC[C@@](C)(O)[C@H]42)[C@@H](C)C(=O)O[C@@]3(C)[C@H](OC(=O)CCCCCCC)C[C@H]1OO.
What is the InChIKey of [(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate?
The InChIKey is FQYWDCMNYVHHHF-FFLVXDDRSA-N. The full InChI is InChI=1S/C28H44O8/c1-6-7-8-9-10-11-22(29)34-21-15-19(36-32)16(2)14-20-24-23-18(12-13-27(24,4)31)17(3)26(30)35-28(21,5)25(23)33-20/h17-21,23-25,31-32H,2,6-15H2,1,3-5H3/t17-,18+,19-,20+,21-,23+,24+,25+,27-,28+/m1/s1.
What are the key properties of [(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate?
[(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate has a molecular weight of 508.65 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate is sourced from PubChem (CID 163129705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).