(1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one

C20H30O2 — CID 102393973

IUPAC(1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2/C=C(/C(C)C)C(=O)C/C(C)=C/CC1
InChIInChI=1S/C20H30O2/c1-14(2)17-13-19-20(5,22-19)11-7-10-15(3)8-6-9-16(4)12-18(17)21/h9-10,13-14,19H,6-8,11-12H2,1-5H3/b15-10+,16-9+,17-13-/t19-,20+/m0/s1
InChIKeyXYGZKBQEGUFULA-KSMWEHMVSA-N
MW302.46 g/mol
LogP5.15
Rot. Bonds1

About (1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one

(1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one (PubChem CID 102393973) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one.

Molecular Properties

Compound Name(1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
PubChem CID102393973
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2/C=C(/C(C)C)C(=O)C/C(C)=C/CC1
InChIInChI=1S/C20H30O2/c1-14(2)17-13-19-20(5,22-19)11-7-10-15(3)8-6-9-16(4)12-18(17)21/h9-10,13-14,19H,6-8,11-12H2,1-5H3/b15-10+,16-9+,17-13-/t19-,20+/m0/s1
InChIKeyXYGZKBQEGUFULA-KSMWEHMVSA-N
XLogP5.15
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one with MolForge

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Launch Full Analysis

Related Compounds

Flexusine B
CID 162901561
(1S,2Z,6Z,10E,14S)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
CID 162901560
6,10-Dimethyl-5,6-epoxy-3-ethoxycarbonylundeca-3,9-dien-2-one
CID 85441289
[(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-3,7,11,15-tetramethyl-8-oxoheptadeca-2,6,10,14-tetraenyl] acetate
CID 135073368
5,7-Di-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-4,7-dien-6-one
CID 145722645
1,14-epoxy cembrene-B-gamma-lactone
CID 177930965
Lvhxgezubbpilw-jlhyyagusa-
CID 12558936
(1E,7E,11E)-1-Acetyl-3,4-epoxy-4,8,12-trimethylcyclotetrdecatriene
CID 134755892
1-[(2E,6Z,10E)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-3-yl]ethanone
CID 138404381
Methyl 2-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate
CID 54290757
(E)-5-methoxy-3,7-dimethylnon-3-en-2-one
CID 87291440
(E)-5-methoxy-3,6-dimethylnon-3-en-2-one
CID 87291670

Frequently Asked Questions

What is the IUPAC name of (1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
The IUPAC name of (1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one (CID 102393973) is (1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one.
What is the SMILES notation for (1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
The canonical SMILES for (1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one is C/C1=C\CC[C@@]2(C)O[C@H]2/C=C(/C(C)C)C(=O)C/C(C)=C/CC1.
What is the InChIKey of (1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
The InChIKey is XYGZKBQEGUFULA-KSMWEHMVSA-N. The full InChI is InChI=1S/C20H30O2/c1-14(2)17-13-19-20(5,22-19)11-7-10-15(3)8-6-9-16(4)12-18(17)21/h9-10,13-14,19H,6-8,11-12H2,1-5H3/b15-10+,16-9+,17-13-/t19-,20+/m0/s1.
What are the key properties of (1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
(1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one has a molecular weight of 302.46 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,6E,10E,14R)-6,10,14-trimethyl-3-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,6,10-trien-4-one is sourced from PubChem (CID 102393973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).