2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C19H27NO5 — CID 42600623

IUPAC2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC[C@](C)(O)C(=O)N2CCC(O)CC2)=C(C)C1=O
InChIInChI=1S/C19H27NO5/c1-11-12(2)17(23)15(13(3)16(11)22)5-8-19(4,25)18(24)20-9-6-14(21)7-10-20/h14,21,25H,5-10H2,1-4H3/t19-/m0/s1
InChIKeyHHCFBRMRTMTSHY-IBGZPJMESA-N
MW349.43 g/mol
LogP1.31
Rot. Bonds4

About 2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 42600623) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID42600623
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC[C@](C)(O)C(=O)N2CCC(O)CC2)=C(C)C1=O
InChIInChI=1S/C19H27NO5/c1-11-12(2)17(23)15(13(3)16(11)22)5-8-19(4,25)18(24)20-9-6-14(21)7-10-20/h14,21,25H,5-10H2,1-4H3/t19-/m0/s1
InChIKeyHHCFBRMRTMTSHY-IBGZPJMESA-N
XLogP1.31
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 42600623) is 2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CC[C@](C)(O)C(=O)N2CCC(O)CC2)=C(C)C1=O.
What is the InChIKey of 2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is HHCFBRMRTMTSHY-IBGZPJMESA-N. The full InChI is InChI=1S/C19H27NO5/c1-11-12(2)17(23)15(13(3)16(11)22)5-8-19(4,25)18(24)20-9-6-14(21)7-10-20/h14,21,25H,5-10H2,1-4H3/t19-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 349.43 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 42600623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).