CID 98480064

C15H15BrO5 — CID 98480064

IUPAC—
SMILESO=C[C@@]12[C@@H]3[C@@H]4[C@@H]1[C@H]1[C@H]([C@@H]3[C@@]4(Br)C13OCCO3)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-MOQFVYMESA-N
MW355.18 g/mol
LogP0.56
Rot. Bonds1

About CID 98480064

CID 98480064 (PubChem CID 98480064) has the molecular formula C15H15BrO5 and a molecular weight of 355.18 g/mol.

Molecular Properties

Compound NameCID 98480064
PubChem CID98480064
Molecular FormulaC15H15BrO5
Molecular Weight355.18 g/mol
Exact Mass354.01
IUPAC Name—
SMILESO=C[C@@]12[C@@H]3[C@@H]4[C@@H]1[C@H]1[C@H]([C@@H]3[C@@]4(Br)C13OCCO3)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-MOQFVYMESA-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 124836858
CID 124836858
(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
(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
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
(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
CID 98378717
CID 98378717

Frequently Asked Questions

What is the IUPAC name of CID 98480064?
The IUPAC name of CID 98480064 (CID 98480064) is not available.
What is the SMILES notation for CID 98480064?
The canonical SMILES for CID 98480064 is O=C[C@@]12[C@@H]3[C@@H]4[C@@H]1[C@H]1[C@H]([C@@H]3[C@@]4(Br)C13OCCO3)C21OCCO1.
What is the InChIKey of CID 98480064?
The InChIKey is OQPHQSHULHNIFS-MOQFVYMESA-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 98480064?
CID 98480064 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 98480064 is sourced from PubChem (CID 98480064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).