[(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate

C18H18O6 — CID 22489670

IUPAC[(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate
SMILESC=C1C#CC2=C[C@@H](OC(C)=O)[C@H](O)[C@@H](OC(=O)/C(C)=C/CC1)C2=O
InChIInChI=1S/C18H18O6/c1-10-5-4-6-11(2)18(22)24-17-15(20)13(8-7-10)9-14(16(17)21)23-12(3)19/h6,9,14,16-17,21H,1,4-5H2,2-3H3/b11-6+/t14-,16+,17+/m1/s1
InChIKeyLIVZJVAYMOEWDJ-HLMFPKLBSA-N
MW330.34 g/mol
LogP1.00
Rot. Bonds1

About [(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate

[(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate (PubChem CID 22489670) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is [(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate.

Molecular Properties

Compound Name[(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate
PubChem CID22489670
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name[(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate
SMILESC=C1C#CC2=C[C@@H](OC(C)=O)[C@H](O)[C@@H](OC(=O)/C(C)=C/CC1)C2=O
InChIInChI=1S/C18H18O6/c1-10-5-4-6-11(2)18(22)24-17-15(20)13(8-7-10)9-14(16(17)21)23-12(3)19/h6,9,14,16-17,21H,1,4-5H2,2-3H3/b11-6+/t14-,16+,17+/m1/s1
InChIKeyLIVZJVAYMOEWDJ-HLMFPKLBSA-N
XLogP1.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate with MolForge

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Related Compounds

(3E,4S,5R)-3-dodec-11-ynylidene-4-hydroxy-5-methyloxolan-2-one
CID 9970799
[(1S,5R,6R)-5,6-dihydroxy-3-(hydroxymethyl)-4-oxocyclohex-2-en-1-yl] acetate
CID 134154781
Lincomolide B
CID 11778320
[(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate
CID 56834911
[(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate
CID 71457601
[(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate
CID 71462966
(3Z,4S,5R)-3-dodec-11-ynylidene-4-hydroxy-5-methyloxolan-2-one
CID 101306853
(3Z,4S,5S)-3-dodec-11-ynylidene-4-hydroxy-5-methyl-tetrahydrofuran-2-one
CID 6482486
[(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate
CID 134157132
Tricholomenyn B
CID 10088003
(3Z,4R,5S)-3-dodec-11-ynylidene-4-hydroxy-5-methyloxolan-2-one
CID 12311306
[(3R,4R,5R)-4,5-dihydroxy-3-methoxy-6-oxocyclohexen-1-yl]methyl acetate
CID 56926705

Frequently Asked Questions

What is the IUPAC name of [(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate?
The IUPAC name of [(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate (CID 22489670) is [(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate.
What is the SMILES notation for [(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate?
The canonical SMILES for [(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate is C=C1C#CC2=C[C@@H](OC(C)=O)[C@H](O)[C@@H](OC(=O)/C(C)=C/CC1)C2=O.
What is the InChIKey of [(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate?
The InChIKey is LIVZJVAYMOEWDJ-HLMFPKLBSA-N. The full InChI is InChI=1S/C18H18O6/c1-10-5-4-6-11(2)18(22)24-17-15(20)13(8-7-10)9-14(16(17)21)23-12(3)19/h6,9,14,16-17,21H,1,4-5H2,2-3H3/b11-6+/t14-,16+,17+/m1/s1.
What are the key properties of [(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate?
[(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate has a molecular weight of 330.34 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4Z,13R,14S)-14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl] acetate is sourced from PubChem (CID 22489670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).