(7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate

C12H16O6 — CID 74073405

IUPAC(7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate
SMILESCC(=O)OC1CC(C)OC(=O)C2OC2C=CC1O
InChIInChI=1S/C12H16O6/c1-6-5-10(17-7(2)13)8(14)3-4-9-11(18-9)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3
InChIKeyGITGKBOJRJGOIP-UHFFFAOYSA-N
MW256.25 g/mol
LogP-0.06
Rot. Bonds1

About (7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate

(7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate (PubChem CID 74073405) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is (7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate.

Molecular Properties

Compound Name(7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate
PubChem CID74073405
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate
SMILESCC(=O)OC1CC(C)OC(=O)C2OC2C=CC1O
InChIInChI=1S/C12H16O6/c1-6-5-10(17-7(2)13)8(14)3-4-9-11(18-9)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3
InChIKeyGITGKBOJRJGOIP-UHFFFAOYSA-N
XLogP-0.06
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate
CID 162968546
(4R,6R,7S,8E)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one
CID 10353178
[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
CID 130206896
[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 10855680
[(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 10967227
(9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate
CID 139610374
[5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 171653515
[(2S,4R,7R,8Z)-4-hydroxy-2-methyl-10-oxo-2,3,4,7-tetrahydrooxecin-7-yl] acetate
CID 163188920
[(2R,4R,5R,8R)-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-5-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl] acetate
CID 163188309
(2,3,4-trihydroxycyclopentyl) acetate
CID 14105902
[(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 134856342
[(2R,3S,4E,6R,7S)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
CID 38357828

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate?
The IUPAC name of (7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate (CID 74073405) is (7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate.
What is the SMILES notation for (7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate?
The canonical SMILES for (7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate is CC(=O)OC1CC(C)OC(=O)C2OC2C=CC1O.
What is the InChIKey of (7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate?
The InChIKey is GITGKBOJRJGOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-6-5-10(17-7(2)13)8(14)3-4-9-11(18-9)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3.
What are the key properties of (7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate?
(7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate has a molecular weight of 256.25 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate is sourced from PubChem (CID 74073405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).