[(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate

C12H17ClO2 — CID 125035363

IUPAC[(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
SMILESO=C(CCl)O[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@H]21
InChIInChI=1S/C12H17ClO2/c13-6-11(14)15-10-4-3-9-7-1-2-8(5-7)12(9)10/h7-10,12H,1-6H2/t7-,8-,9-,10+,12+/m0/s1
InChIKeyPBPMGYJFCCORSG-OFKSJOQMSA-N
MW228.72 g/mol
LogP2.59
Rot. Bonds2

About [(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate

[(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate (PubChem CID 125035363) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is [(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate.

Molecular Properties

Compound Name[(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
PubChem CID125035363
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name[(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
SMILESO=C(CCl)O[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@H]21
InChIInChI=1S/C12H17ClO2/c13-6-11(14)15-10-4-3-9-7-1-2-8(5-7)12(9)10/h7-10,12H,1-6H2/t7-,8-,9-,10+,12+/m0/s1
InChIKeyPBPMGYJFCCORSG-OFKSJOQMSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate with MolForge

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Related Compounds

[(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
CID 117070315
[2-oxo-2-(3-tricyclo[5.2.1.02,6]decanyloxy)ethyl] 2-hydroxyacetate
CID 66854914
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate
CID 67964667
[(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate
CID 10012758
[4-(2-chloroacetyl)oxycyclohexyl] 2-chloroacetate
CID 11587091
3-tricyclo[5.2.1.02,6]decanylmethyl propanoate
CID 54381612
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate
CID 58264917
[(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate
CID 102243983
(1S,2S,3R,6S,7S)-tricyclo[5.2.1.02,6]decan-3-ol
CID 98561743
[(1R,2R,4R,7R)-7-acetyloxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 124895533
acetic acid;tricyclo[4.4.0.02,8]decan-3-ol
CID 57368471
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate
CID 21360355

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate?
The IUPAC name of [(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate (CID 125035363) is [(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate.
What is the SMILES notation for [(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate?
The canonical SMILES for [(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate is O=C(CCl)O[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@H]21.
What is the InChIKey of [(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate?
The InChIKey is PBPMGYJFCCORSG-OFKSJOQMSA-N. The full InChI is InChI=1S/C12H17ClO2/c13-6-11(14)15-10-4-3-9-7-1-2-8(5-7)12(9)10/h7-10,12H,1-6H2/t7-,8-,9-,10+,12+/m0/s1.
What are the key properties of [(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate?
[(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate has a molecular weight of 228.72 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate is sourced from PubChem (CID 125035363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).