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

C24H36O7 — CID 10094570

IUPAC[(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
SMILESC=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1OO
InChIInChI=1S/C24H36O7/c1-6-7-18(25)29-23(4)10-8-15-14(3)22(26)30-24(5)11-9-16(31-27)13(2)12-17-20(23)19(15)21(24)28-17/h14-17,19-21,27H,2,6-12H2,1,3-5H3/t14-,15?,16-,17?,19+,20+,21?,23-,24+/m1/s1
InChIKeyMRBZRDGTPZIYOC-XPLXFLRVSA-N
MW436.55 g/mol
LogP4.05
Rot. Bonds4

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

[(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate (PubChem CID 10094570) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate.

Molecular Properties

Compound Name[(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
PubChem CID10094570
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name[(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
SMILESC=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1OO
InChIInChI=1S/C24H36O7/c1-6-7-18(25)29-23(4)10-8-15-14(3)22(26)30-24(5)11-9-16(31-27)13(2)12-17-20(23)19(15)21(24)28-17/h14-17,19-21,27H,2,6-12H2,1,3-5H3/t14-,15?,16-,17?,19+,20+,21?,23-,24+/m1/s1
InChIKeyMRBZRDGTPZIYOC-XPLXFLRVSA-N
XLogP4.05
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
The IUPAC name of [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate (CID 10094570) is [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate.
What is the SMILES notation for [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
The canonical SMILES for [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate is C=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1OO.
What is the InChIKey of [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
The InChIKey is MRBZRDGTPZIYOC-XPLXFLRVSA-N. The full InChI is InChI=1S/C24H36O7/c1-6-7-18(25)29-23(4)10-8-15-14(3)22(26)30-24(5)11-9-16(31-27)13(2)12-17-20(23)19(15)21(24)28-17/h14-17,19-21,27H,2,6-12H2,1,3-5H3/t14-,15?,16-,17?,19+,20+,21?,23-,24+/m1/s1.
What are the key properties of [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
[(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate has a molecular weight of 436.55 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,8R,11S,14R)-14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate is sourced from PubChem (CID 10094570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).