methyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate

C34H33BrO4 — CID 10555322

IUPACmethyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc([C@@H](OC(=O)c3ccc(Br)cc3)c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc2c1
InChIInChI=1S/C34H33BrO4/c1-33(2)16-17-34(3,4)29-20-25(12-15-28(29)33)30(39-32(37)21-10-13-27(35)14-11-21)24-8-6-23-19-26(31(36)38-5)9-7-22(23)18-24/h6-15,18-20,30H,16-17H2,1-5H3/t30-/m1/s1
InChIKeyBUWBWKVJKALIPH-SSEXGKCCSA-N
MW585.54 g/mol
LogP8.68
Rot. Bonds5

About methyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate

methyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate (PubChem CID 10555322) has the molecular formula C34H33BrO4 and a molecular weight of 585.54 g/mol. Its IUPAC name is methyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate
PubChem CID10555322
Molecular FormulaC34H33BrO4
Molecular Weight585.54 g/mol
Exact Mass584.16
IUPAC Namemethyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc([C@@H](OC(=O)c3ccc(Br)cc3)c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc2c1
InChIInChI=1S/C34H33BrO4/c1-33(2)16-17-34(3,4)29-20-25(12-15-28(29)33)30(39-32(37)21-10-13-27(35)14-11-21)24-8-6-23-19-26(31(36)38-5)9-7-22(23)18-24/h6-15,18-20,30H,16-17H2,1-5H3/t30-/m1/s1
InChIKeyBUWBWKVJKALIPH-SSEXGKCCSA-N
XLogP8.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.54
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate with MolForge

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Related Compounds

Diisobutyl 3,9-perylenedicarboxylate
CID 75973
2-Bromo-6-methoxycarbonylnaphthalene
CID 854134
(4-bromophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 137655193
[5-(Benzoyloxymethyl)phenanthren-4-yl]methyl benzoate
CID 349015
5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one
CID 54677146
[3,6-Bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 46192040
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 4-bromobenzoate
CID 122179228
[3-(1,4-Dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate
CID 11440920
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 2,5-dimethylbenzoate
CID 42599210
[(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
Benzyl 2beta-benzoyloxyolean-12-en-28-oate
CID 46882897
5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one
CID 54734294

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate (CID 10555322) is methyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate is COC(=O)c1ccc2cc([C@@H](OC(=O)c3ccc(Br)cc3)c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc2c1.
What is the InChIKey of methyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate?
The InChIKey is BUWBWKVJKALIPH-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H33BrO4/c1-33(2)16-17-34(3,4)29-20-25(12-15-28(29)33)30(39-32(37)21-10-13-27(35)14-11-21)24-8-6-23-19-26(31(36)38-5)9-7-22(23)18-24/h6-15,18-20,30H,16-17H2,1-5H3/t30-/m1/s1.
What are the key properties of methyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate?
methyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate has a molecular weight of 585.54 g/mol, XLogP of 8.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 10555322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).