[(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone

C18H19NO3 — CID 10709125

IUPAC[(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone
SMILESCC1(C)Oc2ccc(C(=O)c3ccccc3)cc2[C@@H](N)[C@@H]1O
InChIInChI=1S/C18H19NO3/c1-18(2)17(21)15(19)13-10-12(8-9-14(13)22-18)16(20)11-6-4-3-5-7-11/h3-10,15,17,21H,19H2,1-2H3/t15-,17+/m1/s1
InChIKeyBNNKOKOVZSUZOI-WBVHZDCISA-N
MW297.35 g/mol
LogP2.45
Rot. Bonds2

About [(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone

[(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone (PubChem CID 10709125) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is [(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone
PubChem CID10709125
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name[(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone
SMILESCC1(C)Oc2ccc(C(=O)c3ccccc3)cc2[C@@H](N)[C@@H]1O
InChIInChI=1S/C18H19NO3/c1-18(2)17(21)15(19)13-10-12(8-9-14(13)22-18)16(20)11-6-4-3-5-7-11/h3-10,15,17,21H,19H2,1-2H3/t15-,17+/m1/s1
InChIKeyBNNKOKOVZSUZOI-WBVHZDCISA-N
XLogP2.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone?
The IUPAC name of [(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone (CID 10709125) is [(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone?
The canonical SMILES for [(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone is CC1(C)Oc2ccc(C(=O)c3ccccc3)cc2[C@@H](N)[C@@H]1O.
What is the InChIKey of [(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone?
The InChIKey is BNNKOKOVZSUZOI-WBVHZDCISA-N. The full InChI is InChI=1S/C18H19NO3/c1-18(2)17(21)15(19)13-10-12(8-9-14(13)22-18)16(20)11-6-4-3-5-7-11/h3-10,15,17,21H,19H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of [(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone?
[(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone has a molecular weight of 297.35 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-amino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-phenylmethanone is sourced from PubChem (CID 10709125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).