[(1S,3R,5R,8E,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate

C22H30O5 — CID 11995282

IUPAC[(1S,3R,5R,8E,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate
SMILESC=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C/C[C@@H](OC(C)=O)/C(C)=C/C[C@H]12
InChIInChI=1S/C22H30O5/c1-13-6-10-18(25-16(4)23)14(2)8-9-17-15(3)21(24)26-19(17)12-22(5)20(27-22)11-7-13/h6,8,17-20H,3,7,9-12H2,1-2,4-5H3/b13-6+,14-8+/t17-,18-,19+,20-,22-/m1/s1
InChIKeyRMBPSPOHCQUDAH-YKLLXGSJSA-N
MW374.48 g/mol
LogP4.03
Rot. Bonds1

About [(1S,3R,5R,8E,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate

[(1S,3R,5R,8E,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate (PubChem CID 11995282) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(1S,3R,5R,8E,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,5R,8E,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate
PubChem CID11995282
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(1S,3R,5R,8E,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate
SMILESC=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C/C[C@@H](OC(C)=O)/C(C)=C/C[C@H]12
InChIInChI=1S/C22H30O5/c1-13-6-10-18(25-16(4)23)14(2)8-9-17-15(3)21(24)26-19(17)12-22(5)20(27-22)11-7-13/h6,8,17-20H,3,7,9-12H2,1-2,4-5H3/b13-6+,14-8+/t17-,18-,19+,20-,22-/m1/s1
InChIKeyRMBPSPOHCQUDAH-YKLLXGSJSA-N
XLogP4.03
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.03
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,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate?
The IUPAC name of [(1S,3R,5R,8E,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate (CID 11995282) is [(1S,3R,5R,8E,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate.
What is the SMILES notation for [(1S,3R,5R,8E,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate?
The canonical SMILES for [(1S,3R,5R,8E,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate is C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C/C[C@@H](OC(C)=O)/C(C)=C/C[C@H]12.
What is the InChIKey of [(1S,3R,5R,8E,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate?
The InChIKey is RMBPSPOHCQUDAH-YKLLXGSJSA-N. The full InChI is InChI=1S/C22H30O5/c1-13-6-10-18(25-16(4)23)14(2)8-9-17-15(3)21(24)26-19(17)12-22(5)20(27-22)11-7-13/h6,8,17-20H,3,7,9-12H2,1-2,4-5H3/b13-6+,14-8+/t17-,18-,19+,20-,22-/m1/s1.
What are the key properties of [(1S,3R,5R,8E,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate?
[(1S,3R,5R,8E,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate has a molecular weight of 374.48 g/mol, XLogP of 4.03, 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,11R,12E,15R)-3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl] acetate is sourced from PubChem (CID 11995282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).