[(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate

C21H32O5 — CID 44566430

IUPAC[(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2C3CC(=O)CCC[C@]4(C)OC[C@H](C)C(C[C@H]1C)[C@@H]2C4O3
InChIInChI=1S/C21H32O5/c1-11-8-15-12(2)10-24-21(4)7-5-6-14(23)9-16-18(17(15)20(21)26-16)19(11)25-13(3)22/h11-12,15-20H,5-10H2,1-4H3/t11-,12+,15?,16?,17+,18+,19-,20?,21+/m1/s1
InChIKeyARTZUUBHXRPSMO-HFIGZDJHSA-N
MW364.48 g/mol
LogP3.14
Rot. Bonds1

About [(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate

[(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate (PubChem CID 44566430) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is [(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
PubChem CID44566430
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name[(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2C3CC(=O)CCC[C@]4(C)OC[C@H](C)C(C[C@H]1C)[C@@H]2C4O3
InChIInChI=1S/C21H32O5/c1-11-8-15-12(2)10-24-21(4)7-5-6-14(23)9-16-18(17(15)20(21)26-16)19(11)25-13(3)22/h11-12,15-20H,5-10H2,1-4H3/t11-,12+,15?,16?,17+,18+,19-,20?,21+/m1/s1
InChIKeyARTZUUBHXRPSMO-HFIGZDJHSA-N
XLogP3.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate (CID 44566430) is [(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate is CC(=O)O[C@H]1[C@H]2C3CC(=O)CCC[C@]4(C)OC[C@H](C)C(C[C@H]1C)[C@@H]2C4O3.
What is the InChIKey of [(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The InChIKey is ARTZUUBHXRPSMO-HFIGZDJHSA-N. The full InChI is InChI=1S/C21H32O5/c1-11-8-15-12(2)10-24-21(4)7-5-6-14(23)9-16-18(17(15)20(21)26-16)19(11)25-13(3)22/h11-12,15-20H,5-10H2,1-4H3/t11-,12+,15?,16?,17+,18+,19-,20?,21+/m1/s1.
What are the key properties of [(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
[(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate has a molecular weight of 364.48 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate is sourced from PubChem (CID 44566430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).