CID 124836858

C15H15BrO5 — CID 124836858

IUPAC—
SMILESO=C[C@]12[C@H]3[C@H]4[C@H]([C@@H]5[C@@H]1[C@@H]3[C@@]4(Br)C51OCCO1)C21OCCO1
InChIInChI=1S/C15H15BrO5/c16-13-8-6-9(13)11-10(15(13)20-3-4-21-15)7(8)12(6,5-17)14(11)18-1-2-19-14/h5-11H,1-4H2/t6-,7+,8-,9+,10+,11-,12+,13+/m1/s1
InChIKeyOQPHQSHULHNIFS-GIRNQSQDSA-N
MW355.18 g/mol
LogP0.56
Rot. Bonds1

About CID 124836858

CID 124836858 (PubChem CID 124836858) has the molecular formula C15H15BrO5 and a molecular weight of 355.18 g/mol.

Molecular Properties

Compound NameCID 124836858
PubChem CID124836858
Molecular FormulaC15H15BrO5
Molecular Weight355.18 g/mol
Exact Mass354.01
IUPAC Name—
SMILESO=C[C@]12[C@H]3[C@H]4[C@H]([C@@H]5[C@@H]1[C@@H]3[C@@]4(Br)C51OCCO1)C21OCCO1
InChIInChI=1S/C15H15BrO5/c16-13-8-6-9(13)11-10(15(13)20-3-4-21-15)7(8)12(6,5-17)14(11)18-1-2-19-14/h5-11H,1-4H2/t6-,7+,8-,9+,10+,11-,12+,13+/m1/s1
InChIKeyOQPHQSHULHNIFS-GIRNQSQDSA-N
XLogP0.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 98480064
CID 98480064
(2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 98509723
(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 7095920
ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate
CID 90482652
(1'S,2'S,3'S,4'R,5'S,7'S,8'R,9'R)-5',9'-dibromospiro[1,3-dioxolane-2,6'-pentacyclo[5.4.0.02,5.03,9.04,8]undecane]-10'-one
CID 124836629
ethyl N-[(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]carbamate
CID 11878107
CID 129431522
CID 129431522
(1'S,2'R,3'R,4'S,5'R,6'R,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-carboxylic acid
CID 124725067
1,3-bis[(1'S,2'S,3'R,4'S,5'R,6'S,7'R,8'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]urea
CID 124836928
2-[(1'S,2'R,3'R,4'R,5'S,6'S,7'R,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]acetonitrile
CID 99945924
(1R)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol
CID 98271302
(1S)-1-[(1'S,2'R,3'S,4'S,5'R,6'S,7'S,8'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,4.03,8.05,7]nonane]-4'-yl]ethanol
CID 98271301

Frequently Asked Questions

What is the IUPAC name of CID 124836858?
The IUPAC name of CID 124836858 (CID 124836858) is not available.
What is the SMILES notation for CID 124836858?
The canonical SMILES for CID 124836858 is O=C[C@]12[C@H]3[C@H]4[C@H]([C@@H]5[C@@H]1[C@@H]3[C@@]4(Br)C51OCCO1)C21OCCO1.
What is the InChIKey of CID 124836858?
The InChIKey is OQPHQSHULHNIFS-GIRNQSQDSA-N. The full InChI is InChI=1S/C15H15BrO5/c16-13-8-6-9(13)11-10(15(13)20-3-4-21-15)7(8)12(6,5-17)14(11)18-1-2-19-14/h5-11H,1-4H2/t6-,7+,8-,9+,10+,11-,12+,13+/m1/s1.
What are the key properties of CID 124836858?
CID 124836858 has a molecular weight of 355.18 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 124836858 is sourced from PubChem (CID 124836858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).