ethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate

C31H36O4 — CID 159195269

IUPACethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate
SMILESCCOC(=O)CC(C)(O)CCOc1ccc([C@@H]2c3ccc(C)cc3CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C31H36O4/c1-4-34-29(32)21-31(3,33)18-19-35-26-14-11-24(12-15-26)30-27(23-8-6-5-7-9-23)17-13-25-20-22(2)10-16-28(25)30/h5-12,14-16,20,27,30,33H,4,13,17-19,21H2,1-3H3/t27-,30+,31?/m1/s1
InChIKeyGHSJLEMQLLKASP-JPXVTPSISA-N
MW472.63 g/mol
LogP6.33
Rot. Bonds9

About ethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate

ethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate (PubChem CID 159195269) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate
PubChem CID159195269
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Nameethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate
SMILESCCOC(=O)CC(C)(O)CCOc1ccc([C@@H]2c3ccc(C)cc3CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C31H36O4/c1-4-34-29(32)21-31(3,33)18-19-35-26-14-11-24(12-15-26)30-27(23-8-6-5-7-9-23)17-13-25-20-22(2)10-16-28(25)30/h5-12,14-16,20,27,30,33H,4,13,17-19,21H2,1-3H3/t27-,30+,31?/m1/s1
InChIKeyGHSJLEMQLLKASP-JPXVTPSISA-N
XLogP6.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol
CID 159211827
4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal
CID 134582383
2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid
CID 158870412
tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate
CID 167478416
tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate
CID 134583005
tert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate
CID 160912532
(5R,6S)-5-[4-(2,2-diethoxyethoxy)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134562590
[4-[(1R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] acetate
CID 146587686
(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
1-[2-[4-[(1R,2R)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
CID 12018054
(5R)-6-phenyl-5-[4-(2-piperazin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 155031736
(2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid
CID 90964398

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate?
The IUPAC name of ethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate (CID 159195269) is ethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate?
The canonical SMILES for ethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate is CCOC(=O)CC(C)(O)CCOc1ccc([C@@H]2c3ccc(C)cc3CC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of ethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate?
The InChIKey is GHSJLEMQLLKASP-JPXVTPSISA-N. The full InChI is InChI=1S/C31H36O4/c1-4-34-29(32)21-31(3,33)18-19-35-26-14-11-24(12-15-26)30-27(23-8-6-5-7-9-23)17-13-25-20-22(2)10-16-28(25)30/h5-12,14-16,20,27,30,33H,4,13,17-19,21H2,1-3H3/t27-,30+,31?/m1/s1.
What are the key properties of ethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate?
ethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate has a molecular weight of 472.63 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate is sourced from PubChem (CID 159195269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).