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

C23H22Br2N2O5 — CID 124836928

IUPAC1,3-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
SMILESO=C(N[C@]12[C@@H]3[C@@H]4[C@H]5[C@@H]1[C@@H]2[C@@](Br)([C@@H]43)C51OCCO1)N[C@]12[C@@H]3[C@@H]4[C@H]5[C@@H]1[C@@H]2[C@@](Br)([C@@H]43)C51OCCO1
InChIInChI=1S/C23H22Br2N2O5/c24-20-9-5-7(9)18(13(15(18)20)11(5)22(20)29-1-2-30-22)26-17(28)27-19-8-6-10(8)21(25)16(19)14(19)12(6)23(21)31-3-4-32-23/h5-16H,1-4H2,(H2,26,27,28)/t5-,6-,7+,8+,9-,10-,11-,12-,13+,14+,15-,16-,18+,19+,20-,21-/m0/s1
InChIKeyRCJDUXLRIPBMPW-ADCFBTHDSA-N
MW566.25 g/mol
LogP1.05
Rot. Bonds2

About 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

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 (PubChem CID 124836928) has the molecular formula C23H22Br2N2O5 and a molecular weight of 566.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID124836928
Molecular FormulaC23H22Br2N2O5
Molecular Weight566.25 g/mol
Exact Mass563.99
IUPAC Name1,3-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
SMILESO=C(N[C@]12[C@@H]3[C@@H]4[C@H]5[C@@H]1[C@@H]2[C@@](Br)([C@@H]43)C51OCCO1)N[C@]12[C@@H]3[C@@H]4[C@H]5[C@@H]1[C@@H]2[C@@](Br)([C@@H]43)C51OCCO1
InChIInChI=1S/C23H22Br2N2O5/c24-20-9-5-7(9)18(13(15(18)20)11(5)22(20)29-1-2-30-22)26-17(28)27-19-8-6-10(8)21(25)16(19)14(19)12(6)23(21)31-3-4-32-23/h5-16H,1-4H2,(H2,26,27,28)/t5-,6-,7+,8+,9-,10-,11-,12-,13+,14+,15-,16-,18+,19+,20-,21-/m0/s1
InChIKeyRCJDUXLRIPBMPW-ADCFBTHDSA-N
XLogP1.05
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.25
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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
(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
CID 129431522
CID 129431522
(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
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
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
ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate
CID 90482652
CID 98480064
CID 98480064
CID 124836858
CID 124836858
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@]12[C@@H]3[C@@H]4[C@H]5[C@@H]1[C@@H]2[C@@](Br)([C@@H]43)C51OCCO1)N[C@]12[C@@H]3[C@@H]4[C@H]5[C@@H]1[C@@H]2[C@@](Br)([C@@H]43)C51OCCO1.
What is the InChIKey of 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?
The InChIKey is RCJDUXLRIPBMPW-ADCFBTHDSA-N. The full InChI is InChI=1S/C23H22Br2N2O5/c24-20-9-5-7(9)18(13(15(18)20)11(5)22(20)29-1-2-30-22)26-17(28)27-19-8-6-10(8)21(25)16(19)14(19)12(6)23(21)31-3-4-32-23/h5-16H,1-4H2,(H2,26,27,28)/t5-,6-,7+,8+,9-,10-,11-,12-,13+,14+,15-,16-,18+,19+,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 566.25 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124836928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).