2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone

C17H25NO4 — CID 71182584

IUPAC2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone
SMILESCCC1OC(OC)C(NCC(=O)c2ccccc2)[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H25NO4/c1-4-14-16(20)11(2)15(17(21-3)22-14)18-10-13(19)12-8-6-5-7-9-12/h5-9,11,14-18,20H,4,10H2,1-3H3/t11-,14?,15?,16+,17?/m1/s1
InChIKeyZAQZJZXGMNQYEU-BNVHZMNASA-N
MW307.39 g/mol
LogP1.61
Rot. Bonds6

About 2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone

2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone (PubChem CID 71182584) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone.

Molecular Properties

Compound Name2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone
PubChem CID71182584
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone
SMILESCCC1OC(OC)C(NCC(=O)c2ccccc2)[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H25NO4/c1-4-14-16(20)11(2)15(17(21-3)22-14)18-10-13(19)12-8-6-5-7-9-12/h5-9,11,14-18,20H,4,10H2,1-3H3/t11-,14?,15?,16+,17?/m1/s1
InChIKeyZAQZJZXGMNQYEU-BNVHZMNASA-N
XLogP1.61
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone?
The IUPAC name of 2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone (CID 71182584) is 2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone.
What is the SMILES notation for 2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone?
The canonical SMILES for 2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone is CCC1OC(OC)C(NCC(=O)c2ccccc2)[C@@H](C)[C@@H]1O.
What is the InChIKey of 2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone?
The InChIKey is ZAQZJZXGMNQYEU-BNVHZMNASA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-14-16(20)11(2)15(17(21-3)22-14)18-10-13(19)12-8-6-5-7-9-12/h5-9,11,14-18,20H,4,10H2,1-3H3/t11-,14?,15?,16+,17?/m1/s1.
What are the key properties of 2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone?
2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone has a molecular weight of 307.39 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone is sourced from PubChem (CID 71182584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).