2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C21H26O6S — CID 118711603

IUPAC2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCS(=O)(=O)CC3(C)COC3)ccc2c1
InChIInChI=1S/C21H26O6S/c1-15(16-4-5-18-11-19(25-3)7-6-17(18)10-16)20(22)27-8-9-28(23,24)14-21(2)12-26-13-21/h4-7,10-11,15H,8-9,12-14H2,1-3H3/t15-/m0/s1
InChIKeyNYKUJJVPUZUBRQ-HNNXBMFYSA-N
MW406.50 g/mol
LogP2.95
Rot. Bonds8

About 2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 118711603) has the molecular formula C21H26O6S and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID118711603
Molecular FormulaC21H26O6S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCS(=O)(=O)CC3(C)COC3)ccc2c1
InChIInChI=1S/C21H26O6S/c1-15(16-4-5-18-11-19(25-3)7-6-17(18)10-16)20(22)27-8-9-28(23,24)14-21(2)12-26-13-21/h4-7,10-11,15H,8-9,12-14H2,1-3H3/t15-/m0/s1
InChIKeyNYKUJJVPUZUBRQ-HNNXBMFYSA-N
XLogP2.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of 2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 118711603) is 2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for 2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCCS(=O)(=O)CC3(C)COC3)ccc2c1.
What is the InChIKey of 2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is NYKUJJVPUZUBRQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26O6S/c1-15(16-4-5-18-11-19(25-3)7-6-17(18)10-16)20(22)27-8-9-28(23,24)14-21(2)12-26-13-21/h4-7,10-11,15H,8-9,12-14H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 406.50 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 118711603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).