1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone

C13H17NO3 — CID 10537715

IUPAC1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone
SMILESCC(=O)c1cccc2c1OC(C)(C)[C@H](O)[C@H]2N
InChIInChI=1S/C13H17NO3/c1-7(15)8-5-4-6-9-10(14)12(16)13(2,3)17-11(8)9/h4-6,10,12,16H,14H2,1-3H3/t10-,12+/m0/s1
InChIKeyDFJVZENJDBWPNI-CMPLNLGQSA-N
MW235.28 g/mol
LogP1.42
Rot. Bonds1

About 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone

1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone (PubChem CID 10537715) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone
PubChem CID10537715
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone
SMILESCC(=O)c1cccc2c1OC(C)(C)[C@H](O)[C@H]2N
InChIInChI=1S/C13H17NO3/c1-7(15)8-5-4-6-9-10(14)12(16)13(2,3)17-11(8)9/h4-6,10,12,16H,14H2,1-3H3/t10-,12+/m0/s1
InChIKeyDFJVZENJDBWPNI-CMPLNLGQSA-N
XLogP1.42
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone (CID 10537715) is 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone is CC(=O)c1cccc2c1OC(C)(C)[C@H](O)[C@H]2N.
What is the InChIKey of 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone?
The InChIKey is DFJVZENJDBWPNI-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H17NO3/c1-7(15)8-5-4-6-9-10(14)12(16)13(2,3)17-11(8)9/h4-6,10,12,16H,14H2,1-3H3/t10-,12+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone?
1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone has a molecular weight of 235.28 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone is sourced from PubChem (CID 10537715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).