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

C20H23BrO3 — CID 10763024

IUPAC2-[(1R,2R,3R,4R,5S,6S,7S,8S)-5-bromo-8-phenylmethoxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate
SMILESCC(=O)OCC[C@]12[C@@H]3[C@H]4C[C@H](OCc5ccccc5)[C@H]([C@H]4[C@@H]1Br)[C@@H]32
InChIInChI=1S/C20H23BrO3/c1-11(22)23-8-7-20-17-13-9-14(16(18(17)20)15(13)19(20)21)24-10-12-5-3-2-4-6-12/h2-6,13-19H,7-10H2,1H3/t13-,14-,15-,16+,17+,18-,19-,20+/m0/s1
InChIKeyBWLUNTNFWDQPNZ-MNHVPCHLSA-N
MW391.31 g/mol
LogP3.80
Rot. Bonds6

About 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

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 (PubChem CID 10763024) has the molecular formula C20H23BrO3 and a molecular weight of 391.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(1R,2R,3R,4R,5S,6S,7S,8S)-5-bromo-8-phenylmethoxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate
PubChem CID10763024
Molecular FormulaC20H23BrO3
Molecular Weight391.31 g/mol
Exact Mass390.08
IUPAC Name2-[(1R,2R,3R,4R,5S,6S,7S,8S)-5-bromo-8-phenylmethoxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate
SMILESCC(=O)OCC[C@]12[C@@H]3[C@H]4C[C@H](OCc5ccccc5)[C@H]([C@H]4[C@@H]1Br)[C@@H]32
InChIInChI=1S/C20H23BrO3/c1-11(22)23-8-7-20-17-13-9-14(16(18(17)20)15(13)19(20)21)24-10-12-5-3-2-4-6-12/h2-6,13-19H,7-10H2,1H3/t13-,14-,15-,16+,17+,18-,19-,20+/m0/s1
InChIKeyBWLUNTNFWDQPNZ-MNHVPCHLSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate
CID 134933640
2-[(3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl acetate
CID 102328754
[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
CID 71499927
benzyl acetate
CID 8785
[(2R,3S,5R)-6-hydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11111826
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
[(2R,6R)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 174272359
[(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate
CID 91930485
[(1S,2S,3R,5S)-2-phenylmethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 11129110
[(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate
CID 91071180
benzyl acetate;molecular nitrogen
CID 174861862
2-phenylethyl acetate
CID 7654

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OCC[C@]12[C@@H]3[C@H]4C[C@H](OCc5ccccc5)[C@H]([C@H]4[C@@H]1Br)[C@@H]32.
What is the InChIKey of 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?
The InChIKey is BWLUNTNFWDQPNZ-MNHVPCHLSA-N. The full InChI is InChI=1S/C20H23BrO3/c1-11(22)23-8-7-20-17-13-9-14(16(18(17)20)15(13)19(20)21)24-10-12-5-3-2-4-6-12/h2-6,13-19H,7-10H2,1H3/t13-,14-,15-,16+,17+,18-,19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 391.31 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10763024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).