3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol

C41H35Br3O8 — CID 161151638

IUPAC3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILESO=C(O)c1cccc(Br)c1.O=C(O[C@H]1Cc2ccccc2C[C@H]1OC(=O)c1cccc(Br)c1)c1cccc(Br)c1.O[C@@H]1Cc2ccccc2C[C@@H]1O
InChIInChI=1S/C24H18Br2O4.C10H12O2.C7H5BrO2/c25-19-9-3-7-17(11-19)23(27)29-21-13-15-5-1-2-6-16(15)14-22(21)30-24(28)18-8-4-10-20(26)12-18;11-9-5-7-3-1-2-4-8(7)6-10(9)12;8-6-3-1-2-5(4-6)7(9)10/h1-12,21-22H,13-14H2;1-4,9-12H,5-6H2;1-4H,(H,9,10)/t21-,22+;9-,10+;
InChIKeyUOTJHLSMRFXMQP-PRDZJXGOSA-N
MW895.44 g/mol
LogP8.42
Rot. Bonds5

About 3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol

3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol (PubChem CID 161151638) has the molecular formula C41H35Br3O8 and a molecular weight of 895.44 g/mol. Its IUPAC name is 3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol.

Molecular Properties

Compound Name3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol
PubChem CID161151638
Molecular FormulaC41H35Br3O8
Molecular Weight895.44 g/mol
Exact Mass891.99
IUPAC Name3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILESO=C(O)c1cccc(Br)c1.O=C(O[C@H]1Cc2ccccc2C[C@H]1OC(=O)c1cccc(Br)c1)c1cccc(Br)c1.O[C@@H]1Cc2ccccc2C[C@@H]1O
InChIInChI=1S/C24H18Br2O4.C10H12O2.C7H5BrO2/c25-19-9-3-7-17(11-19)23(27)29-21-13-15-5-1-2-6-16(15)14-22(21)30-24(28)18-8-4-10-20(26)12-18;11-9-5-7-3-1-2-4-8(7)6-10(9)12;8-6-3-1-2-5(4-6)7(9)10/h1-12,21-22H,13-14H2;1-4,9-12H,5-6H2;1-4H,(H,9,10)/t21-,22+;9-,10+;
InChIKeyUOTJHLSMRFXMQP-PRDZJXGOSA-N
XLogP8.42
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.44
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol?
The IUPAC name of 3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol (CID 161151638) is 3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol.
What is the SMILES notation for 3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol?
The canonical SMILES for 3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol is O=C(O)c1cccc(Br)c1.O=C(O[C@H]1Cc2ccccc2C[C@H]1OC(=O)c1cccc(Br)c1)c1cccc(Br)c1.O[C@@H]1Cc2ccccc2C[C@@H]1O.
What is the InChIKey of 3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol?
The InChIKey is UOTJHLSMRFXMQP-PRDZJXGOSA-N. The full InChI is InChI=1S/C24H18Br2O4.C10H12O2.C7H5BrO2/c25-19-9-3-7-17(11-19)23(27)29-21-13-15-5-1-2-6-16(15)14-22(21)30-24(28)18-8-4-10-20(26)12-18;11-9-5-7-3-1-2-4-8(7)6-10(9)12;8-6-3-1-2-5(4-6)7(9)10/h1-12,21-22H,13-14H2;1-4,9-12H,5-6H2;1-4H,(H,9,10)/t21-,22+;9-,10+;.
What are the key properties of 3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol?
3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol has a molecular weight of 895.44 g/mol, XLogP of 8.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzoic acid;[(2S,3R)-3-(3-bromobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-bromobenzoate;(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol is sourced from PubChem (CID 161151638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).