2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide

C16H22Cl2N2O7 — CID 54676646

IUPAC2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide
SMILESCC(=O)NC(C)C(=O)N[C@H]1[C@@H]2C(=C(O)C[C@H](O)[C@H]2O)C(=O)O[C@]1(C)C(Cl)Cl
InChIInChI=1S/C16H22Cl2N2O7/c1-5(19-6(2)21)13(25)20-12-10-9(7(22)4-8(23)11(10)24)14(26)27-16(12,3)15(17)18/h5,8,10-12,15,22-24H,4H2,1-3H3,(H,19,21)(H,20,25)/t5?,8-,10+,11+,12-,16-/m0/s1
InChIKeyGKNYQXFMPHUKBV-PBVVPNAOSA-N
MW425.27 g/mol
LogP-0.33
Rot. Bonds4

About 2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide

2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide (PubChem CID 54676646) has the molecular formula C16H22Cl2N2O7 and a molecular weight of 425.27 g/mol. Its IUPAC name is 2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide.

Molecular Properties

Compound Name2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide
PubChem CID54676646
Molecular FormulaC16H22Cl2N2O7
Molecular Weight425.27 g/mol
Exact Mass424.08
IUPAC Name2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide
SMILESCC(=O)NC(C)C(=O)N[C@H]1[C@@H]2C(=C(O)C[C@H](O)[C@H]2O)C(=O)O[C@]1(C)C(Cl)Cl
InChIInChI=1S/C16H22Cl2N2O7/c1-5(19-6(2)21)13(25)20-12-10-9(7(22)4-8(23)11(10)24)14(26)27-16(12,3)15(17)18/h5,8,10-12,15,22-24H,4H2,1-3H3,(H,19,21)(H,20,25)/t5?,8-,10+,11+,12-,16-/m0/s1
InChIKeyGKNYQXFMPHUKBV-PBVVPNAOSA-N
XLogP-0.33
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide?
The IUPAC name of 2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide (CID 54676646) is 2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide.
What is the SMILES notation for 2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide?
The canonical SMILES for 2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide is CC(=O)NC(C)C(=O)N[C@H]1[C@@H]2C(=C(O)C[C@H](O)[C@H]2O)C(=O)O[C@]1(C)C(Cl)Cl.
What is the InChIKey of 2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide?
The InChIKey is GKNYQXFMPHUKBV-PBVVPNAOSA-N. The full InChI is InChI=1S/C16H22Cl2N2O7/c1-5(19-6(2)21)13(25)20-12-10-9(7(22)4-8(23)11(10)24)14(26)27-16(12,3)15(17)18/h5,8,10-12,15,22-24H,4H2,1-3H3,(H,19,21)(H,20,25)/t5?,8-,10+,11+,12-,16-/m0/s1.
What are the key properties of 2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide?
2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide has a molecular weight of 425.27 g/mol, XLogP of -0.33, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide is sourced from PubChem (CID 54676646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).