[3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate

C33H29Br3O4 — CID 174182985

IUPAC[3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate
SMILESCc1ccc(Br)cc1C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(C)C2(C)C=C(Br)C(Br)=CC12
InChIInChI=1S/C33H29Br3O4/c1-19-14-15-23(34)16-24(19)28-25-17-26(35)27(36)18-33(25,3)20(2)29(39-31(37)21-10-6-4-7-11-21)30(28)40-32(38)22-12-8-5-9-13-22/h4-18,20,25,28-30H,1-3H3
InChIKeyHTKVBXJGFXXREW-UHFFFAOYSA-N
MW729.30 g/mol
LogP9.14
Rot. Bonds5

About [3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate

[3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate (PubChem CID 174182985) has the molecular formula C33H29Br3O4 and a molecular weight of 729.30 g/mol. Its IUPAC name is [3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate
PubChem CID174182985
Molecular FormulaC33H29Br3O4
Molecular Weight729.30 g/mol
Exact Mass725.96
IUPAC Name[3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate
SMILESCc1ccc(Br)cc1C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(C)C2(C)C=C(Br)C(Br)=CC12
InChIInChI=1S/C33H29Br3O4/c1-19-14-15-23(34)16-24(19)28-25-17-26(35)27(36)18-33(25,3)20(2)29(39-31(37)21-10-6-4-7-11-21)30(28)40-32(38)22-12-8-5-9-13-22/h4-18,20,25,28-30H,1-3H3
InChIKeyHTKVBXJGFXXREW-UHFFFAOYSA-N
XLogP9.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.30
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate with MolForge

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Related Compounds

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CID 129625926
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CID 56682547
[(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate
CID 134149310
[(5R,8S,9S,10S,11S,14R)-17-[(1R,3S,4R)-3,4-bis[(4-bromobenzoyl)oxy]-5-hydroxy-1,5-dimethyl-hexyl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] 4-bromobenzoate
CID 44592389
(3S)-5-[(1R,2R,4aS,8aS)-Decahydro-2-hydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]-3-methylpentyl 4-bromobenzoate
CID 46837457
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-bromobenzoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 56658689
(4-bromophenyl)methyl (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 73055915
[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-bromobenzoate
CID 90681082
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CID 90682739
[(3aS,5aS,8S,9R,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-8-yl] 3-bromobenzoate
CID 137649570
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CID 195765
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CID 196780

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate?
The IUPAC name of [3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate (CID 174182985) is [3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate.
What is the SMILES notation for [3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate?
The canonical SMILES for [3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate is Cc1ccc(Br)cc1C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(C)C2(C)C=C(Br)C(Br)=CC12.
What is the InChIKey of [3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate?
The InChIKey is HTKVBXJGFXXREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Br3O4/c1-19-14-15-23(34)16-24(19)28-25-17-26(35)27(36)18-33(25,3)20(2)29(39-31(37)21-10-6-4-7-11-21)30(28)40-32(38)22-12-8-5-9-13-22/h4-18,20,25,28-30H,1-3H3.
What are the key properties of [3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate?
[3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate has a molecular weight of 729.30 g/mol, XLogP of 9.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate is sourced from PubChem (CID 174182985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).