2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate

C16H23BrO3 — CID 134933640

IUPAC2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate
SMILESCC(=O)OCCC12C(Br)C3C4CC(OC(C)C)C3C1C42
InChIInChI=1S/C16H23BrO3/c1-7(2)20-10-6-9-11-12(10)14-13(9)16(14,15(11)17)4-5-19-8(3)18/h7,9-15H,4-6H2,1-3H3
InChIKeyADLIBKXVXCDTPM-UHFFFAOYSA-N
MW343.26 g/mol
LogP3.01
Rot. Bonds5

About 2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate

2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate (PubChem CID 134933640) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is 2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate.

Molecular Properties

Compound Name2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate
PubChem CID134933640
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Name2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate
SMILESCC(=O)OCCC12C(Br)C3C4CC(OC(C)C)C3C1C42
InChIInChI=1S/C16H23BrO3/c1-7(2)20-10-6-9-11-12(10)14-13(9)16(14,15(11)17)4-5-19-8(3)18/h7,9-15H,4-6H2,1-3H3
InChIKeyADLIBKXVXCDTPM-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate with MolForge

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Related Compounds

2-[(1R,2R,3R,4R,5S,6S,7S,8S)-5-bromo-8-phenylmethoxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate
CID 10763024
2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate
CID 134934223
2-(1-methylcyclopropyl)ethyl acetate
CID 126994402
3-hydroxy-4-propan-2-yloxycyclopentane-1-carboxamide
CID 175988294
[(1S,2S,3S,5S,6S,7S,8R,9S,10R,11S)-7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 98117310
(7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate
CID 3094612
[(1S,2R,3R,5R,6S,8R,9R,10S,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 2307306
[(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 99844933
[(3S,6S)-6-[(2R,5S)-6-(acetyloxymethyl)-4,5-dihydroxy-2-propan-2-yloxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 174148563
2-(1-methylcyclohexyl)ethyl acetate
CID 70251628
(4-hydroxy-3-oxopentyl) acetate
CID 57172165
cis-(1S,2R)-2-propan-2-yloxycyclopropan-1-amine
CID 171466895

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate?
The IUPAC name of 2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate (CID 134933640) is 2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate.
What is the SMILES notation for 2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate?
The canonical SMILES for 2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate is CC(=O)OCCC12C(Br)C3C4CC(OC(C)C)C3C1C42.
What is the InChIKey of 2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate?
The InChIKey is ADLIBKXVXCDTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-7(2)20-10-6-9-11-12(10)14-13(9)16(14,15(11)17)4-5-19-8(3)18/h7,9-15H,4-6H2,1-3H3.
What are the key properties of 2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate?
2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate has a molecular weight of 343.26 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate is sourced from PubChem (CID 134933640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).