3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol

C21H27NO3S — CID 163489532

IUPAC3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol
SMILESC=C(O)CSCC1=CC(OCc2nc(C3=CCCC=C3)oc2C)CCC1
InChIInChI=1S/C21H27NO3S/c1-15(23)13-26-14-17-7-6-10-19(11-17)24-12-20-16(2)25-21(22-20)18-8-4-3-5-9-18/h4,8-9,11,19,23H,1,3,5-7,10,12-14H2,2H3
InChIKeyCLJYZOCPLFPNRI-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.52
Rot. Bonds8

About 3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol

3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol (PubChem CID 163489532) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol
PubChem CID163489532
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol
SMILESC=C(O)CSCC1=CC(OCc2nc(C3=CCCC=C3)oc2C)CCC1
InChIInChI=1S/C21H27NO3S/c1-15(23)13-26-14-17-7-6-10-19(11-17)24-12-20-16(2)25-21(22-20)18-8-4-3-5-9-18/h4,8-9,11,19,23H,1,3,5-7,10,12-14H2,2H3
InChIKeyCLJYZOCPLFPNRI-UHFFFAOYSA-N
XLogP5.52
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol with MolForge

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Related Compounds

3-[[2-(4-Fluorocyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexan-1-ol
CID 142936361
(2-Cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methanol;cyclohexane
CID 142936229
[2-[(3Z,4Z)-4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methanol
CID 142936316

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol?
The IUPAC name of 3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol (CID 163489532) is 3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol.
What is the SMILES notation for 3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol?
The canonical SMILES for 3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol is C=C(O)CSCC1=CC(OCc2nc(C3=CCCC=C3)oc2C)CCC1.
What is the InChIKey of 3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol?
The InChIKey is CLJYZOCPLFPNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-15(23)13-26-14-17-7-6-10-19(11-17)24-12-20-16(2)25-21(22-20)18-8-4-3-5-9-18/h4,8-9,11,19,23H,1,3,5-7,10,12-14H2,2H3.
What are the key properties of 3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol?
3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol has a molecular weight of 373.52 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methoxy]cyclohexen-1-yl]methylsulfanyl]prop-1-en-2-ol is sourced from PubChem (CID 163489532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).