(1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one

C11H15BrO3 — CID 100979873

IUPAC(1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one
SMILESCCO[C@@]12O[C@H]3C[C@@H]1C[C@@H](C[C@H]2Br)C3=O
InChIInChI=1S/C11H15BrO3/c1-2-14-11-7-3-6(4-9(11)12)10(13)8(5-7)15-11/h6-9H,2-5H2,1H3/t6-,7-,8-,9+,11+/m0/s1
InChIKeyCJVLDRKQZTYNCN-HTFKAIDBSA-N
MW275.14 g/mol
LogP1.88
Rot. Bonds2

About (1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one

(1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one (PubChem CID 100979873) has the molecular formula C11H15BrO3 and a molecular weight of 275.14 g/mol. Its IUPAC name is (1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one.

Molecular Properties

Compound Name(1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one
PubChem CID100979873
Molecular FormulaC11H15BrO3
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name(1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one
SMILESCCO[C@@]12O[C@H]3C[C@@H]1C[C@@H](C[C@H]2Br)C3=O
InChIInChI=1S/C11H15BrO3/c1-2-14-11-7-3-6(4-9(11)12)10(13)8(5-7)15-11/h6-9H,2-5H2,1H3/t6-,7-,8-,9+,11+/m0/s1
InChIKeyCJVLDRKQZTYNCN-HTFKAIDBSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 100979872
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(1R,3R,5R,7R)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one
CID 10701998
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CID 102010476
ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate
CID 11379665
ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate
CID 95735382
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CID 69308960
4-(chloromethoxy)-4-ethyladamantan-2-one
CID 90990315
3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 164667910
2,2-diethoxy-3,4-dihydroxycyclobutan-1-one
CID 118574697
2-ethoxy-2-methyl-1,3-dioxan-5-one
CID 25205700
(1S,5R)-3-ethoxybicyclo[3.2.1]octan-8-one
CID 158175784

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one?
The IUPAC name of (1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one (CID 100979873) is (1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one.
What is the SMILES notation for (1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one?
The canonical SMILES for (1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one is CCO[C@@]12O[C@H]3C[C@@H]1C[C@@H](C[C@H]2Br)C3=O.
What is the InChIKey of (1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one?
The InChIKey is CJVLDRKQZTYNCN-HTFKAIDBSA-N. The full InChI is InChI=1S/C11H15BrO3/c1-2-14-11-7-3-6(4-9(11)12)10(13)8(5-7)15-11/h6-9H,2-5H2,1H3/t6-,7-,8-,9+,11+/m0/s1.
What are the key properties of (1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one?
(1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one has a molecular weight of 275.14 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one is sourced from PubChem (CID 100979873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).