[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate

C13H18O4 — CID 59076462

IUPAC[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate
SMILESC=CC[C@H]1C[C@]2(C)C[C@@H](OC2=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H18O4/c1-4-5-9-6-13(3)7-10(17-12(13)15)11(9)16-8(2)14/h4,9-11H,1,5-7H2,2-3H3/t9-,10+,11+,13+/m0/s1
InChIKeyULFROZMDYDTYBN-SBFPOUOMSA-N
MW238.28 g/mol
LogP1.84
Rot. Bonds3

About [(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate

[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate (PubChem CID 59076462) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate
PubChem CID59076462
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate
SMILESC=CC[C@H]1C[C@]2(C)C[C@@H](OC2=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H18O4/c1-4-5-9-6-13(3)7-10(17-12(13)15)11(9)16-8(2)14/h4,9-11H,1,5-7H2,2-3H3/t9-,10+,11+,13+/m0/s1
InChIKeyULFROZMDYDTYBN-SBFPOUOMSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

deuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride
CID 158049710
(1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one
CID 101209179
[(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate
CID 50898139
[(2S,3S,4R)-4-acetyloxy-1-methyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate
CID 10879681
(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid
CID 170073091
[(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate
CID 11776908
(1R,2R,6R,8R)-4,4,8-trimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
CID 54567245
[(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate
CID 102157151
[(1R)-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] acetate
CID 139646465
[(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate
CID 101070907
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 90368674
[(2S,3R,4S,5S)-5-acetyloxy-2-ethyl-4-methoxy-6-prop-2-enyloxan-3-yl] acetate
CID 101101985

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate?
The IUPAC name of [(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate (CID 59076462) is [(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate.
What is the SMILES notation for [(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate?
The canonical SMILES for [(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate is C=CC[C@H]1C[C@]2(C)C[C@@H](OC2=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate?
The InChIKey is ULFROZMDYDTYBN-SBFPOUOMSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-5-9-6-13(3)7-10(17-12(13)15)11(9)16-8(2)14/h4,9-11H,1,5-7H2,2-3H3/t9-,10+,11+,13+/m0/s1.
What are the key properties of [(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate?
[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate has a molecular weight of 238.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate is sourced from PubChem (CID 59076462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).