(3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione

C20H24O3 — CID 23351213

IUPAC(3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione
SMILESCC1=C2CC(C)(C)/C=C\C(=O)/C(C)=C\C3=C[C@H](C)CC3(O2)C1=O
InChIInChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/b7-6-,13-9-/t12-,20?/m0/s1
InChIKeyMJNNONLDVCCGCA-ROOIIZFKSA-N
MW312.41 g/mol
LogP4.07
Rot. Bonds

About (3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione

(3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione (PubChem CID 23351213) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione.

Molecular Properties

Compound Name(3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione
PubChem CID23351213
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione
SMILESCC1=C2CC(C)(C)/C=C\C(=O)/C(C)=C\C3=C[C@H](C)CC3(O2)C1=O
InChIInChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/b7-6-,13-9-/t12-,20?/m0/s1
InChIKeyMJNNONLDVCCGCA-ROOIIZFKSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione with MolForge

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Related Compounds

Jatrophon
CID 5281373
Jatrophone
CID 6325446
(1R,3R,6Z,8R,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
CID 71741068
(1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
CID 71741066
[(1R,3R,6Z,8S,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate
CID 71741067
[(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate
CID 71741069
(1R,3R,6E,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione
CID 14733218
5-[(2E,4Z)-5-cyclohexylpenta-2,4-dien-2-yl]-2,2-dimethylfuran-3-one
CID 15098295
(1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
CID 71739451
(1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-8-methylidene-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
CID 71740942
(1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione
CID 71740946
(1R,3R,6Z,11S)-3,7,12,12,15-pentamethyl-9,17-dioxatetracyclo[12.2.1.18,11.01,5]octadeca-4,6,8(18),14-tetraen-16-one
CID 71741065

Frequently Asked Questions

What is the IUPAC name of (3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione?
The IUPAC name of (3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione (CID 23351213) is (3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione.
What is the SMILES notation for (3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione?
The canonical SMILES for (3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione is CC1=C2CC(C)(C)/C=C\C(=O)/C(C)=C\C3=C[C@H](C)CC3(O2)C1=O.
What is the InChIKey of (3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione?
The InChIKey is MJNNONLDVCCGCA-ROOIIZFKSA-N. The full InChI is InChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/b7-6-,13-9-/t12-,20?/m0/s1.
What are the key properties of (3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione?
(3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione has a molecular weight of 312.41 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6Z,9Z)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione is sourced from PubChem (CID 23351213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).