[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate

C25H30O8 — CID 70682623

IUPAC[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate
SMILESCC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H30O8/c1-25(2,24(30)32-23-21(28)19(26)20(27)22(29)31-23)33-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18-23,26-29H,5,7,9H2,1-2H3/t18?,19-,20-,21+,22-,23-/m0/s1
InChIKeyKWMAHNPHVSDAGH-RWCPEOFKSA-N
MW458.51 g/mol
LogP1.61
Rot. Bonds5

About [(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate

[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate (PubChem CID 70682623) has the molecular formula C25H30O8 and a molecular weight of 458.51 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate
PubChem CID70682623
Molecular FormulaC25H30O8
Molecular Weight458.51 g/mol
Exact Mass458.19
IUPAC Name[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate
SMILESCC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H30O8/c1-25(2,24(30)32-23-21(28)19(26)20(27)22(29)31-23)33-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18-23,26-29H,5,7,9H2,1-2H3/t18?,19-,20-,21+,22-,23-/m0/s1
InChIKeyKWMAHNPHVSDAGH-RWCPEOFKSA-N
XLogP1.61
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate with MolForge

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Related Compounds

4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol
CID 93476534
1-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 159713815
(3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46781046
5-[[4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2H-tetrazole
CID 125485932
(1R)-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene
CID 132584955
(5S,6R)-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 10563844
3-methyl-2,4-dioxo-4-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]butanoic acid
CID 20535220
6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate
CID 101012492
acetamide;1-(3,4-dimethylphenyl)-1,2,3,4-tetrahydronaphthalene;ethane
CID 142409210
2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenol
CID 18930041
5-[[4-(2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]furan-2-carboxylic acid
CID 10336968
2,3-dihydro-1H-inden-1-yl 2,2-dimethylpropanoate
CID 10262840

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate?
The IUPAC name of [(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate (CID 70682623) is [(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate is CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate?
The InChIKey is KWMAHNPHVSDAGH-RWCPEOFKSA-N. The full InChI is InChI=1S/C25H30O8/c1-25(2,24(30)32-23-21(28)19(26)20(27)22(29)31-23)33-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18-23,26-29H,5,7,9H2,1-2H3/t18?,19-,20-,21+,22-,23-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate?
[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate has a molecular weight of 458.51 g/mol, XLogP of 1.61, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl] 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoate is sourced from PubChem (CID 70682623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).