[1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate

C16H22O3 — CID 11658976

IUPAC[1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate
SMILESCC(=O)OC(=C(C)C)[C@@H]1[C@H]2[C@H]3C[C@H](C[C@@H]3C(C)=O)[C@@H]12
InChIInChI=1S/C16H22O3/c1-7(2)16(19-9(4)18)15-13-10-5-11(8(3)17)12(6-10)14(13)15/h10-15H,5-6H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1
InChIKeyNPMMQSRXGCQVES-DEPYFDJDSA-N
MW262.35 g/mol
LogP2.95
Rot. Bonds3

About [1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate

[1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate (PubChem CID 11658976) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is [1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate.

Molecular Properties

Compound Name[1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate
PubChem CID11658976
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name[1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate
SMILESCC(=O)OC(=C(C)C)[C@@H]1[C@H]2[C@H]3C[C@H](C[C@@H]3C(C)=O)[C@@H]12
InChIInChI=1S/C16H22O3/c1-7(2)16(19-9(4)18)15-13-10-5-11(8(3)17)12(6-10)14(13)15/h10-15H,5-6H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1
InChIKeyNPMMQSRXGCQVES-DEPYFDJDSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate with MolForge

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Related Compounds

[1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate
CID 11687454
S-[2-(2-methylsulfanylethylsulfanyl)ethyl] 9-acetyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbothioate
CID 21014811
[1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate
CID 11524042
1-(2-cyclopentylcyclopropyl)ethanone
CID 62313246
5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid
CID 89206754
9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 139970844
(1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 102392903
[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
CID 853444
1-(2,3,4-triacetylcyclopentyl)ethanone
CID 20647725
1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone
CID 177221987
1-(5-methoxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)ethanone
CID 163480534
ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90923052

Frequently Asked Questions

What is the IUPAC name of [1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate?
The IUPAC name of [1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate (CID 11658976) is [1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate.
What is the SMILES notation for [1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate?
The canonical SMILES for [1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate is CC(=O)OC(=C(C)C)[C@@H]1[C@H]2[C@H]3C[C@H](C[C@@H]3C(C)=O)[C@@H]12.
What is the InChIKey of [1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate?
The InChIKey is NPMMQSRXGCQVES-DEPYFDJDSA-N. The full InChI is InChI=1S/C16H22O3/c1-7(2)16(19-9(4)18)15-13-10-5-11(8(3)17)12(6-10)14(13)15/h10-15H,5-6H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1.
What are the key properties of [1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate?
[1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate has a molecular weight of 262.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate is sourced from PubChem (CID 11658976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).