[(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate

C28H28O4 — CID 158024063

IUPAC[(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC2Cc3ccccc3C[C@H]2OC(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C28H28O4/c1-17-9-18(2)12-23(11-17)27(29)31-25-15-21-7-5-6-8-22(21)16-26(25)32-28(30)24-13-19(3)10-20(4)14-24/h5-14,25-26H,15-16H2,1-4H3/t25-,26?/m1/s1
InChIKeyGYHCVOIQIZEJKJ-DCWQJPKNSA-N
MW428.53 g/mol
LogP5.47
Rot. Bonds4

About [(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate

[(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate (PubChem CID 158024063) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is [(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate
PubChem CID158024063
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Name[(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC2Cc3ccccc3C[C@H]2OC(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C28H28O4/c1-17-9-18(2)12-23(11-17)27(29)31-25-15-21-7-5-6-8-22(21)16-26(25)32-28(30)24-13-19(3)10-20(4)14-24/h5-14,25-26H,15-16H2,1-4H3/t25-,26?/m1/s1
InChIKeyGYHCVOIQIZEJKJ-DCWQJPKNSA-N
XLogP5.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate with MolForge

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Related Compounds

[(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate
CID 160542804
[(2R,3S)-6-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2R,3S)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate
CID 160638500
[(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate
CID 71127936
[(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate
CID 89296608
[3-(4-phenylmethoxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-phenylmethoxybenzoate
CID 76756661
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
(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
CID 11780991
(3-bromo-5-methylphenyl)-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106893022
[4-(3,5-dimethylbenzoyl)oxy-5-tricyclo[7.2.1.02,7]dodecanyl] 3,5-dimethylbenzoate
CID 174181614
[(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 170177717
benzyl 3,5-dimethylbenzoate
CID 54359872
(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
CID 53347537

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate?
The IUPAC name of [(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate (CID 158024063) is [(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate.
What is the SMILES notation for [(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate?
The canonical SMILES for [(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OC2Cc3ccccc3C[C@H]2OC(=O)c2cc(C)cc(C)c2)c1.
What is the InChIKey of [(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate?
The InChIKey is GYHCVOIQIZEJKJ-DCWQJPKNSA-N. The full InChI is InChI=1S/C28H28O4/c1-17-9-18(2)12-23(11-17)27(29)31-25-15-21-7-5-6-8-22(21)16-26(25)32-28(30)24-13-19(3)10-20(4)14-24/h5-14,25-26H,15-16H2,1-4H3/t25-,26?/m1/s1.
What are the key properties of [(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate?
[(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate has a molecular weight of 428.53 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate is sourced from PubChem (CID 158024063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).