1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate

C15H24O5 — CID 146230817

IUPAC1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate
SMILESCC(=O)OC(C)OC(=O)O[C@@H]1CC2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H24O5/c1-9(16)18-10(2)19-13(17)20-12-8-11-6-7-15(12,5)14(11,3)4/h10-12H,6-8H2,1-5H3/t10?,11?,12-,15-/m1/s1
InChIKeyRRGZMBVBJGSKSO-WKQXJPDBSA-N
MW284.35 g/mol
LogP3.26
Rot. Bonds3

About 1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate

1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate (PubChem CID 146230817) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate.

Molecular Properties

Compound Name1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate
PubChem CID146230817
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate
SMILESCC(=O)OC(C)OC(=O)O[C@@H]1CC2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H24O5/c1-9(16)18-10(2)19-13(17)20-12-8-11-6-7-15(12,5)14(11,3)4/h10-12H,6-8H2,1-5H3/t10?,11?,12-,15-/m1/s1
InChIKeyRRGZMBVBJGSKSO-WKQXJPDBSA-N
XLogP3.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate
CID 107018949
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate
CID 58225971
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] cyclopropanecarboxylate
CID 140960699
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]carbamate
CID 10453143
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate?
The IUPAC name of 1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate (CID 146230817) is 1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate.
What is the SMILES notation for 1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate?
The canonical SMILES for 1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate is CC(=O)OC(C)OC(=O)O[C@@H]1CC2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate?
The InChIKey is RRGZMBVBJGSKSO-WKQXJPDBSA-N. The full InChI is InChI=1S/C15H24O5/c1-9(16)18-10(2)19-13(17)20-12-8-11-6-7-15(12,5)14(11,3)4/h10-12H,6-8H2,1-5H3/t10?,11?,12-,15-/m1/s1.
What are the key properties of 1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate?
1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate has a molecular weight of 284.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate is sourced from PubChem (CID 146230817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).