(2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid

C10H9BrO4 — CID 99723095

IUPAC(2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid
SMILESO=C(O)C12C3[C@@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C1(O)O
InChIInChI=1S/C10H9BrO4/c11-9-4-1-5(9)3-6(10(9,14)15)2(4)8(1,3)7(12)13/h1-6,14-15H,(H,12,13)/t1?,2-,3-,4-,5+,6?,8?,9?/m0/s1
InChIKeyYVIKTMIRJRIHIN-IAEJGZEPSA-N
MW273.08 g/mol
LogP-0.36
Rot. Bonds1

About (2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid

(2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid (PubChem CID 99723095) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is (2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid
PubChem CID99723095
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name(2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid
SMILESO=C(O)C12C3[C@@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C1(O)O
InChIInChI=1S/C10H9BrO4/c11-9-4-1-5(9)3-6(10(9,14)15)2(4)8(1,3)7(12)13/h1-6,14-15H,(H,12,13)/t1?,2-,3-,4-,5+,6?,8?,9?/m0/s1
InChIKeyYVIKTMIRJRIHIN-IAEJGZEPSA-N
XLogP-0.36
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(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
cubane-1-carboxylic acid;hydrochloride
CID 70462969
cis-(1R,2S)-1-amino-2-bromocyclopropane-1-carboxylic acid
CID 10329917
4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid
CID 138319743
(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
ethyl 1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylate
CID 90482652
4-bromo-2-methylcubane-1-carboxylic acid
CID 67061702
methyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate
CID 99723067
trans-(2R,3R)-1-bromo-2,3-dimethylcyclopropane-1-carboxylic acid
CID 155973326
dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
CID 10628018
tricyclo[2.2.0.02,6]hexane-1-carboxylic acid
CID 55302516

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid?
The IUPAC name of (2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid (CID 99723095) is (2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid.
What is the SMILES notation for (2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid?
The canonical SMILES for (2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid is O=C(O)C12C3[C@@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C1(O)O.
What is the InChIKey of (2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid?
The InChIKey is YVIKTMIRJRIHIN-IAEJGZEPSA-N. The full InChI is InChI=1S/C10H9BrO4/c11-9-4-1-5(9)3-6(10(9,14)15)2(4)8(1,3)7(12)13/h1-6,14-15H,(H,12,13)/t1?,2-,3-,4-,5+,6?,8?,9?/m0/s1.
What are the key properties of (2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid?
(2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid has a molecular weight of 273.08 g/mol, XLogP of -0.36, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid is sourced from PubChem (CID 99723095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).