[(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate

C22H32O5 — CID 100914611

IUPAC[(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate
SMILESC/C/1=C\CC[C@]2([C@@H](O2)C[C@H]3CC[C@]([C@@H](CC1)OC(=O)C)(OC(=O)C3=C)C)C
InChIInChI=1S/C22H32O5/c1-14-7-6-11-21(4)19(26-21)13-17-10-12-22(5,27-20(24)15(17)2)18(9-8-14)25-16(3)23/h7,17-19H,2,6,8-13H2,1,3-5H3/b14-7+/t17-,18-,19+,21+,22-/m1/s1
InChIKeyOEGFAXMPAOHOCK-RAVJQKOMSA-N
MW376.50 g/mol
LogP3.50
Rot. Bonds2

About [(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate

[(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate (PubChem CID 100914611) has the molecular formula C22H32O5 and a molecular weight of 376.50 g/mol. Its IUPAC name is [(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate
PubChem CID100914611
Molecular FormulaC22H32O5
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name[(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate
SMILESC/C/1=C\CC[C@]2([C@@H](O2)C[C@H]3CC[C@]([C@@H](CC1)OC(=O)C)(OC(=O)C3=C)C)C
InChIInChI=1S/C22H32O5/c1-14-7-6-11-21(4)19(26-21)13-17-10-12-22(5,27-20(24)15(17)2)18(9-8-14)25-16(3)23/h7,17-19H,2,6,8-13H2,1,3-5H3/b14-7+/t17-,18-,19+,21+,22-/m1/s1
InChIKeyOEGFAXMPAOHOCK-RAVJQKOMSA-N
XLogP3.50
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity666

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.50
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'}

Analyze [(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate with MolForge

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Related Compounds

Parthenolide
CID 6473881
4,5-alpha-Epoxy-6-beta-hydroxygermacra-1(10),11(13)-dien-12-oic acid gamma-lactone
CID 7251185
(1S,2S,4R,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 108068
Oxireno9,10cyclodeca1,2-bfuran-9(1aH)-one, 2,3,6,7,7a,8,10a,10b-octahydro-1a,5-dimethyl-8-methylene-, (1aR,4E,7aS,10aS,10bR)-
CID 5420804
Elephantopin
CID 442206
Flexibilide
CID 5458571
Germacra-1(10),11(13)-dien-12-oic acid, 4,5-alpha-epoxy-6-beta-hydroxy-, gamma-lactone
CID 5420805
[(1S,2R,4R,7E,11E,14S,15R)-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-14-yl] acetate
CID 44383511
(1S,2R,4R,11S)-4,8-Dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 927704
[(1S,2S,4E,8Z,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-2-yl] acetate
CID 16215733
[(1S,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate
CID 11222133
Elephantoin
CID 73409

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate?
The IUPAC name of [(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate (CID 100914611) is [(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate.
What is the SMILES notation for [(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate?
The canonical SMILES for [(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate is C/C/1=C\CC[C@]2([C@@H](O2)C[C@H]3CC[C@]([C@@H](CC1)OC(=O)C)(OC(=O)C3=C)C)C.
What is the InChIKey of [(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate?
The InChIKey is OEGFAXMPAOHOCK-RAVJQKOMSA-N. The full InChI is InChI=1S/C22H32O5/c1-14-7-6-11-21(4)19(26-21)13-17-10-12-22(5,27-20(24)15(17)2)18(9-8-14)25-16(3)23/h7,17-19H,2,6,8-13H2,1,3-5H3/b14-7+/t17-,18-,19+,21+,22-/m1/s1.
What are the key properties of [(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate?
[(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate has a molecular weight of 376.50 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate is sourced from PubChem (CID 100914611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).