[(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate

C16H24O4 — CID 155811640

IUPAC[(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate
SMILESCC(=O)O[C@H]1C/C=C\CC(=O)[C@@]2(C)O[C@@H]2CC[C@H](C)C1
InChIInChI=1S/C16H24O4/c1-11-8-9-15-16(3,20-15)14(18)7-5-4-6-13(10-11)19-12(2)17/h4-5,11,13,15H,6-10H2,1-3H3/b5-4-/t11-,13-,15+,16+/m0/s1
InChIKeyKSKGOUQLTPQLTI-XGJQEEGGSA-N
MW280.36 g/mol
LogP2.80
Rot. Bonds1

About [(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate

[(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate (PubChem CID 155811640) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is [(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate
PubChem CID155811640
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name[(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate
SMILESCC(=O)O[C@H]1C/C=C\CC(=O)[C@@]2(C)O[C@@H]2CC[C@H](C)C1
InChIInChI=1S/C16H24O4/c1-11-8-9-15-16(3,20-15)14(18)7-5-4-6-13(10-11)19-12(2)17/h4-5,11,13,15H,6-10H2,1-3H3/b5-4-/t11-,13-,15+,16+/m0/s1
InChIKeyKSKGOUQLTPQLTI-XGJQEEGGSA-N
XLogP2.80
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,6S,10E,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate
CID 76335689
[(1R,6R,10E,14S)-6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate
CID 76310268
[(1R,6R,10S,14S)-6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl] acetate
CID 76313954
[(1R,6R,10R,14S)-6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl] acetate
CID 76335688
[(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate
CID 162945419
[(1R,6R,10E,14S)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate
CID 162945421
Ethyl 2,3-epoxy-3,7,11-trimethyldodec-10-enoate
CID 90901
Diethyl 3-cyclohex-3-en-1-yloxirane-2,2-dicarboxylate
CID 11369184
Isopropyl 12-butyrylricinoleate
CID 129854325
Isopropyl 12-acetylricinoleate
CID 129854331
(1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione
CID 134951558
Ethyl 3-(4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl)oxirane-2-carboxylate
CID 5743839

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate?
The IUPAC name of [(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate (CID 155811640) is [(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate.
What is the SMILES notation for [(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate?
The canonical SMILES for [(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate is CC(=O)O[C@H]1C/C=C\CC(=O)[C@@]2(C)O[C@@H]2CC[C@H](C)C1.
What is the InChIKey of [(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate?
The InChIKey is KSKGOUQLTPQLTI-XGJQEEGGSA-N. The full InChI is InChI=1S/C16H24O4/c1-11-8-9-15-16(3,20-15)14(18)7-5-4-6-13(10-11)19-12(2)17/h4-5,11,13,15H,6-10H2,1-3H3/b5-4-/t11-,13-,15+,16+/m0/s1.
What are the key properties of [(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate?
[(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate has a molecular weight of 280.36 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6R,8Z,12S)-4,12-dimethyl-11-oxo-13-oxabicyclo[10.1.0]tridec-8-en-6-yl] acetate is sourced from PubChem (CID 155811640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).