[(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate

C20H26O5 — CID 162929564

IUPAC[(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C=C(C)CC[C@]23OC(=O)[C@@H](C)[C@H]2CC(=O)[C@]13C
InChIInChI=1S/C20H26O5/c1-6-12(3)17(22)24-16-9-11(2)7-8-20-14(13(4)18(23)25-20)10-15(21)19(16,20)5/h6,9,13-14,16H,7-8,10H2,1-5H3/b12-6-/t13-,14+,16+,19+,20-/m0/s1
InChIKeyMIWNUTHZJAYQQU-KFPZVXHYSA-N
MW346.42 g/mol
LogP3.13
Rot. Bonds2

About [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate

[(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162929564) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID162929564
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C=C(C)CC[C@]23OC(=O)[C@@H](C)[C@H]2CC(=O)[C@]13C
InChIInChI=1S/C20H26O5/c1-6-12(3)17(22)24-16-9-11(2)7-8-20-14(13(4)18(23)25-20)10-15(21)19(16,20)5/h6,9,13-14,16H,7-8,10H2,1-5H3/b12-6-/t13-,14+,16+,19+,20-/m0/s1
InChIKeyMIWNUTHZJAYQQU-KFPZVXHYSA-N
XLogP3.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.13
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'}

Analyze [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate with MolForge

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CID 85087497

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate (CID 162929564) is [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C=C(C)CC[C@]23OC(=O)[C@@H](C)[C@H]2CC(=O)[C@]13C.
What is the InChIKey of [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is MIWNUTHZJAYQQU-KFPZVXHYSA-N. The full InChI is InChI=1S/C20H26O5/c1-6-12(3)17(22)24-16-9-11(2)7-8-20-14(13(4)18(23)25-20)10-15(21)19(16,20)5/h6,9,13-14,16H,7-8,10H2,1-5H3/b12-6-/t13-,14+,16+,19+,20-/m0/s1.
What are the key properties of [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate?
[(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162929564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).