1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone

C18H25NO3 — CID 13223045

IUPAC1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H](N1CCCCC1)[C@H](O)C(C)(C)O2
InChIInChI=1S/C18H25NO3/c1-12(20)13-7-8-15-14(11-13)16(17(21)18(2,3)22-15)19-9-5-4-6-10-19/h7-8,11,16-17,21H,4-6,9-10H2,1-3H3/t16-,17+/m1/s1
InChIKeyNMPPOXQBIFUGRB-SJORKVTESA-N
MW303.40 g/mol
LogP2.95
Rot. Bonds2

About 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone

1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone (PubChem CID 13223045) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone
PubChem CID13223045
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H](N1CCCCC1)[C@H](O)C(C)(C)O2
InChIInChI=1S/C18H25NO3/c1-12(20)13-7-8-15-14(11-13)16(17(21)18(2,3)22-15)19-9-5-4-6-10-19/h7-8,11,16-17,21H,4-6,9-10H2,1-3H3/t16-,17+/m1/s1
InChIKeyNMPPOXQBIFUGRB-SJORKVTESA-N
XLogP2.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone (CID 13223045) is 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone is CC(=O)c1ccc2c(c1)[C@@H](N1CCCCC1)[C@H](O)C(C)(C)O2.
What is the InChIKey of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone?
The InChIKey is NMPPOXQBIFUGRB-SJORKVTESA-N. The full InChI is InChI=1S/C18H25NO3/c1-12(20)13-7-8-15-14(11-13)16(17(21)18(2,3)22-15)19-9-5-4-6-10-19/h7-8,11,16-17,21H,4-6,9-10H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone?
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone has a molecular weight of 303.40 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromen-6-yl]ethanone is sourced from PubChem (CID 13223045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).