[(1R,3S,6S,10S)-7-methoxy-9-oxo-6-tricyclo[4.3.1.03,10]dec-7-enyl]methyl acetate

C14H18O4 — CID 10634421

IUPAC[(1R,3S,6S,10S)-7-methoxy-9-oxo-6-tricyclo[4.3.1.03,10]dec-7-enyl]methyl acetate
SMILESCOC1=CC(=O)[C@@H]2C[C@@H]3CC[C@@]1(COC(C)=O)[C@@H]32
InChIInChI=1S/C14H18O4/c1-8(15)18-7-14-4-3-9-5-10(13(9)14)11(16)6-12(14)17-2/h6,9-10,13H,3-5,7H2,1-2H3/t9-,10-,13-,14-/m0/s1
InChIKeyFSFUYENATAYULZ-NUZBWSBOSA-N
MW250.29 g/mol
LogP1.70
Rot. Bonds3

About [(1R,3S,6S,10S)-7-methoxy-9-oxo-6-tricyclo[4.3.1.03,10]dec-7-enyl]methyl acetate

[(1R,3S,6S,10S)-7-methoxy-9-oxo-6-tricyclo[4.3.1.03,10]dec-7-enyl]methyl acetate (PubChem CID 10634421) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(1R,3S,6S,10S)-7-methoxy-9-oxo-6-tricyclo[4.3.1.03,10]dec-7-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,3S,6S,10S)-7-methoxy-9-oxo-6-tricyclo[4.3.1.03,10]dec-7-enyl]methyl acetate
PubChem CID10634421
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(1R,3S,6S,10S)-7-methoxy-9-oxo-6-tricyclo[4.3.1.03,10]dec-7-enyl]methyl acetate
SMILESCOC1=CC(=O)[C@@H]2C[C@@H]3CC[C@@]1(COC(C)=O)[C@@H]32
InChIInChI=1S/C14H18O4/c1-8(15)18-7-14-4-3-9-5-10(13(9)14)11(16)6-12(14)17-2/h6,9-10,13H,3-5,7H2,1-2H3/t9-,10-,13-,14-/m0/s1
InChIKeyFSFUYENATAYULZ-NUZBWSBOSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,6S,10S)-7-methoxy-9-oxo-6-tricyclo[4.3.1.03,10]dec-7-enyl]methyl acetate?
The IUPAC name of [(1R,3S,6S,10S)-7-methoxy-9-oxo-6-tricyclo[4.3.1.03,10]dec-7-enyl]methyl acetate (CID 10634421) is [(1R,3S,6S,10S)-7-methoxy-9-oxo-6-tricyclo[4.3.1.03,10]dec-7-enyl]methyl acetate.
What is the SMILES notation for [(1R,3S,6S,10S)-7-methoxy-9-oxo-6-tricyclo[4.3.1.03,10]dec-7-enyl]methyl acetate?
The canonical SMILES for [(1R,3S,6S,10S)-7-methoxy-9-oxo-6-tricyclo[4.3.1.03,10]dec-7-enyl]methyl acetate is COC1=CC(=O)[C@@H]2C[C@@H]3CC[C@@]1(COC(C)=O)[C@@H]32.
What is the InChIKey of [(1R,3S,6S,10S)-7-methoxy-9-oxo-6-tricyclo[4.3.1.03,10]dec-7-enyl]methyl acetate?
The InChIKey is FSFUYENATAYULZ-NUZBWSBOSA-N. The full InChI is InChI=1S/C14H18O4/c1-8(15)18-7-14-4-3-9-5-10(13(9)14)11(16)6-12(14)17-2/h6,9-10,13H,3-5,7H2,1-2H3/t9-,10-,13-,14-/m0/s1.
What are the key properties of [(1R,3S,6S,10S)-7-methoxy-9-oxo-6-tricyclo[4.3.1.03,10]dec-7-enyl]methyl acetate?
[(1R,3S,6S,10S)-7-methoxy-9-oxo-6-tricyclo[4.3.1.03,10]dec-7-enyl]methyl acetate has a molecular weight of 250.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,6S,10S)-7-methoxy-9-oxo-6-tricyclo[4.3.1.03,10]dec-7-enyl]methyl acetate is sourced from PubChem (CID 10634421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).