[(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate

C16H19NO5 — CID 88718422

IUPAC[(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate
SMILESCC(=O)c1ccc2c(c1)[C@H](N(C)C=O)[C@@H](OC=O)C(C)(C)O2
InChIInChI=1S/C16H19NO5/c1-10(20)11-5-6-13-12(7-11)14(17(4)8-18)15(21-9-19)16(2,3)22-13/h5-9,14-15H,1-4H3/t14-,15+/m0/s1
InChIKeyULHVYKKXUVBSGJ-LSDHHAIUSA-N
MW305.33 g/mol
LogP1.73
Rot. Bonds5

About [(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate

[(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate (PubChem CID 88718422) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate.

Molecular Properties

Compound Name[(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate
PubChem CID88718422
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate
SMILESCC(=O)c1ccc2c(c1)[C@H](N(C)C=O)[C@@H](OC=O)C(C)(C)O2
InChIInChI=1S/C16H19NO5/c1-10(20)11-5-6-13-12(7-11)14(17(4)8-18)15(21-9-19)16(2,3)22-13/h5-9,14-15H,1-4H3/t14-,15+/m0/s1
InChIKeyULHVYKKXUVBSGJ-LSDHHAIUSA-N
XLogP1.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate?
The IUPAC name of [(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate (CID 88718422) is [(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate.
What is the SMILES notation for [(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate?
The canonical SMILES for [(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate is CC(=O)c1ccc2c(c1)[C@H](N(C)C=O)[C@@H](OC=O)C(C)(C)O2.
What is the InChIKey of [(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate?
The InChIKey is ULHVYKKXUVBSGJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H19NO5/c1-10(20)11-5-6-13-12(7-11)14(17(4)8-18)15(21-9-19)16(2,3)22-13/h5-9,14-15H,1-4H3/t14-,15+/m0/s1.
What are the key properties of [(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate?
[(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate has a molecular weight of 305.33 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-6-acetyl-4-[formyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] formate is sourced from PubChem (CID 88718422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).