N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide

C20H21NO4 — CID 10806997

IUPACN-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C20H21NO4/c1-12(22)14-9-10-16-15(11-14)17(18(23)20(2,3)25-16)21-19(24)13-7-5-4-6-8-13/h4-11,17-18,23H,1-3H3,(H,21,24)/t17-,18+/m0/s1
InChIKeySZMZIHFJYUOHQS-ZWKOTPCHSA-N
MW339.39 g/mol
LogP2.89
Rot. Bonds3

About N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide

N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide (PubChem CID 10806997) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide.

Molecular Properties

Compound NameN-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
PubChem CID10806997
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC NameN-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C20H21NO4/c1-12(22)14-9-10-16-15(11-14)17(18(23)20(2,3)25-16)21-19(24)13-7-5-4-6-8-13/h4-11,17-18,23H,1-3H3,(H,21,24)/t17-,18+/m0/s1
InChIKeySZMZIHFJYUOHQS-ZWKOTPCHSA-N
XLogP2.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
The IUPAC name of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide (CID 10806997) is N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide.
What is the SMILES notation for N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
The canonical SMILES for N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide is CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@@H](O)C(C)(C)O2.
What is the InChIKey of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
The InChIKey is SZMZIHFJYUOHQS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12(22)14-9-10-16-15(11-14)17(18(23)20(2,3)25-16)21-19(24)13-7-5-4-6-8-13/h4-11,17-18,23H,1-3H3,(H,21,24)/t17-,18+/m0/s1.
What are the key properties of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide has a molecular weight of 339.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide is sourced from PubChem (CID 10806997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).