[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate

C22H32O5 — CID 5459169

IUPAC[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate
SMILESC=C1C(=O)O[C@H]2[C@H](OC(C)=O)[C@@H](C)CCC/C(C)=C/CC[C@@]3(C)O[C@@H]3C[C@@H]12
InChIInChI=1S/C22H32O5/c1-13-8-6-10-14(2)19(25-16(4)23)20-17(15(3)21(24)26-20)12-18-22(5,27-18)11-7-9-13/h9,14,17-20H,3,6-8,10-12H2,1-2,4-5H3/b13-9+/t14-,17-,18+,19+,20+,22+/m0/s1
InChIKeyKSMMWIWWLQEPOL-OFHJXLIGSA-N
MW376.49 g/mol
LogP4.11
Rot. Bonds1

About [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate

[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate (PubChem CID 5459169) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate
PubChem CID5459169
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate
SMILESC=C1C(=O)O[C@H]2[C@H](OC(C)=O)[C@@H](C)CCC/C(C)=C/CC[C@@]3(C)O[C@@H]3C[C@@H]12
InChIInChI=1S/C22H32O5/c1-13-8-6-10-14(2)19(25-16(4)23)20-17(15(3)21(24)26-20)12-18-22(5,27-18)11-7-9-13/h9,14,17-20H,3,6-8,10-12H2,1-2,4-5H3/b13-9+/t14-,17-,18+,19+,20+,22+/m0/s1
InChIKeyKSMMWIWWLQEPOL-OFHJXLIGSA-N
XLogP4.11
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate?
The IUPAC name of [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate (CID 5459169) is [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate.
What is the SMILES notation for [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate?
The canonical SMILES for [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate is C=C1C(=O)O[C@H]2[C@H](OC(C)=O)[C@@H](C)CCC/C(C)=C/CC[C@@]3(C)O[C@@H]3C[C@@H]12.
What is the InChIKey of [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate?
The InChIKey is KSMMWIWWLQEPOL-OFHJXLIGSA-N. The full InChI is InChI=1S/C22H32O5/c1-13-8-6-10-14(2)19(25-16(4)23)20-17(15(3)21(24)26-20)12-18-22(5,27-18)11-7-9-13/h9,14,17-20H,3,6-8,10-12H2,1-2,4-5H3/b13-9+/t14-,17-,18+,19+,20+,22+/m0/s1.
What are the key properties of [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate?
[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate is sourced from PubChem (CID 5459169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).