(2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-ol

C25H33NO3 — CID 90658020

IUPAC(2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-ol
SMILESCC(C)=CCC/C(C)=C/CC[C@@](C)(O)[C@@H]1Cc2c(c(C)[n+]([O-])c3ccccc23)O1
InChIInChI=1S/C25H33NO3/c1-17(2)10-8-11-18(3)12-9-15-25(5,27)23-16-21-20-13-6-7-14-22(20)26(28)19(4)24(21)29-23/h6-7,10,12-14,23,27H,8-9,11,15-16H2,1-5H3/b18-12+/t23-,25+/m0/s1
InChIKeyZEUIHPOXFICJIT-QOSXKSOISA-N
MW395.54 g/mol
LogP5.31
Rot. Bonds7

About (2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-ol

(2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-ol (PubChem CID 90658020) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is (2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-ol.

Molecular Properties

Compound Name(2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-ol
PubChem CID90658020
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name(2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-ol
SMILESCC(C)=CCC/C(C)=C/CC[C@@](C)(O)[C@@H]1Cc2c(c(C)[n+]([O-])c3ccccc23)O1
InChIInChI=1S/C25H33NO3/c1-17(2)10-8-11-18(3)12-9-15-25(5,27)23-16-21-20-13-6-7-14-22(20)26(28)19(4)24(21)29-23/h6-7,10,12-14,23,27H,8-9,11,15-16H2,1-5H3/b18-12+/t23-,25+/m0/s1
InChIKeyZEUIHPOXFICJIT-QOSXKSOISA-N
XLogP5.31
TPSA56.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-ol?
The IUPAC name of (2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-ol (CID 90658020) is (2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-ol.
What is the SMILES notation for (2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-ol?
The canonical SMILES for (2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-ol is CC(C)=CCC/C(C)=C/CC[C@@](C)(O)[C@@H]1Cc2c(c(C)[n+]([O-])c3ccccc23)O1.
What is the InChIKey of (2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-ol?
The InChIKey is ZEUIHPOXFICJIT-QOSXKSOISA-N. The full InChI is InChI=1S/C25H33NO3/c1-17(2)10-8-11-18(3)12-9-15-25(5,27)23-16-21-20-13-6-7-14-22(20)26(28)19(4)24(21)29-23/h6-7,10,12-14,23,27H,8-9,11,15-16H2,1-5H3/b18-12+/t23-,25+/m0/s1.
What are the key properties of (2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-ol?
(2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-ol has a molecular weight of 395.54 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-ol is sourced from PubChem (CID 90658020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).