1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol

C9H8Br2O2 — CID 45036184

IUPAC1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol
SMILESOC1(O)C2C3C4C5C(C2C35Br)C41Br
InChIInChI=1S/C9H8Br2O2/c10-7-1-4-2(7)6-3(7)5(1)8(4,11)9(6,12)13/h1-6,12-13H
InChIKeyZTRTWBQBRNLCKH-UHFFFAOYSA-N
MW307.97 g/mol
LogP0.70
Rot. Bonds

About 1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol

1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol (PubChem CID 45036184) has the molecular formula C9H8Br2O2 and a molecular weight of 307.97 g/mol. Its IUPAC name is 1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol.

Molecular Properties

Compound Name1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol
PubChem CID45036184
Molecular FormulaC9H8Br2O2
Molecular Weight307.97 g/mol
Exact Mass305.89
IUPAC Name1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol
SMILESOC1(O)C2C3C4C5C(C2C35Br)C41Br
InChIInChI=1S/C9H8Br2O2/c10-7-1-4-2(7)6-3(7)5(1)8(4,11)9(6,12)13/h1-6,12-13H
InChIKeyZTRTWBQBRNLCKH-UHFFFAOYSA-N
XLogP0.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.97
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,6,10,10-tetrol
CID 162402142
(2S,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 6543581
1,4-Dibromopentacyclo[4.3.0.0~2,5~.0~3,8~.0~4,7~]nonan-9-ol
CID 11834598
(2R,3R,6S,7S,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 98131210
(2R,3S,6S,7S,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 98131211
(2S,3S,6S,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 98131212
(2S,3S,6S,7S,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 98131213
(2R,3R,6S,7S)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol
CID 98925122
(2R,3R,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 99725827
(2R,3R,6R,7R,9S)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 99725828
(2R,3S,6R,7R,9R)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 99725829
(2R,3S,6R,7R,9S)-1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonan-9-ol
CID 99725830

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol?
The IUPAC name of 1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol (CID 45036184) is 1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol.
What is the SMILES notation for 1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol?
The canonical SMILES for 1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol is OC1(O)C2C3C4C5C(C2C35Br)C41Br.
What is the InChIKey of 1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol?
The InChIKey is ZTRTWBQBRNLCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O2/c10-7-1-4-2(7)6-3(7)5(1)8(4,11)9(6,12)13/h1-6,12-13H.
What are the key properties of 1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol?
1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol has a molecular weight of 307.97 g/mol, XLogP of 0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromopentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,9-diol is sourced from PubChem (CID 45036184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).