[(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate

C19H23NO5 — CID 154477774

IUPAC[(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate
SMILESCC(=O)c1ccc2c(c1)[C@@H](N1CCCCC1=O)[C@H](OC=O)C(C)(C)O2
InChIInChI=1S/C19H23NO5/c1-12(22)13-7-8-15-14(10-13)17(20-9-5-4-6-16(20)23)18(24-11-21)19(2,3)25-15/h7-8,10-11,17-18H,4-6,9H2,1-3H3/t17-,18+/m1/s1
InChIKeyYQBVDNKGGMZGSQ-MSOLQXFVSA-N
MW345.39 g/mol
LogP2.66
Rot. Bonds4

About [(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate

[(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate (PubChem CID 154477774) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is [(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate.

Molecular Properties

Compound Name[(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate
PubChem CID154477774
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Name[(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate
SMILESCC(=O)c1ccc2c(c1)[C@@H](N1CCCCC1=O)[C@H](OC=O)C(C)(C)O2
InChIInChI=1S/C19H23NO5/c1-12(22)13-7-8-15-14(10-13)17(20-9-5-4-6-16(20)23)18(24-11-21)19(2,3)25-15/h7-8,10-11,17-18H,4-6,9H2,1-3H3/t17-,18+/m1/s1
InChIKeyYQBVDNKGGMZGSQ-MSOLQXFVSA-N
XLogP2.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.66
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 [(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate?
The IUPAC name of [(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate (CID 154477774) is [(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate.
What is the SMILES notation for [(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate?
The canonical SMILES for [(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate is CC(=O)c1ccc2c(c1)[C@@H](N1CCCCC1=O)[C@H](OC=O)C(C)(C)O2.
What is the InChIKey of [(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate?
The InChIKey is YQBVDNKGGMZGSQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H23NO5/c1-12(22)13-7-8-15-14(10-13)17(20-9-5-4-6-16(20)23)18(24-11-21)19(2,3)25-15/h7-8,10-11,17-18H,4-6,9H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of [(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate?
[(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate has a molecular weight of 345.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate is sourced from PubChem (CID 154477774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).