1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine

C18H29N3O3 — CID 119161740

IUPAC1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCC(O)c1ccc(C)o1)NC1C2CCCOC2C1(C)C
InChIInChI=1S/C18H29N3O3/c1-11-7-8-14(24-11)13(22)10-20-17(19-4)21-15-12-6-5-9-23-16(12)18(15,2)3/h7-8,12-13,15-16,22H,5-6,9-10H2,1-4H3,(H2,19,20,21)
InChIKeyKTYUDIVQPKRCOO-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.99
Rot. Bonds4

About 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine

1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine (PubChem CID 119161740) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine
PubChem CID119161740
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCC(O)c1ccc(C)o1)NC1C2CCCOC2C1(C)C
InChIInChI=1S/C18H29N3O3/c1-11-7-8-14(24-11)13(22)10-20-17(19-4)21-15-12-6-5-9-23-16(12)18(15,2)3/h7-8,12-13,15-16,22H,5-6,9-10H2,1-4H3,(H2,19,20,21)
InChIKeyKTYUDIVQPKRCOO-UHFFFAOYSA-N
XLogP1.99
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine (CID 119161740) is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine is C/N=C(\NCC(O)c1ccc(C)o1)NC1C2CCCOC2C1(C)C.
What is the InChIKey of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine?
The InChIKey is KTYUDIVQPKRCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-11-7-8-14(24-11)13(22)10-20-17(19-4)21-15-12-6-5-9-23-16(12)18(15,2)3/h7-8,12-13,15-16,22H,5-6,9-10H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine?
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine has a molecular weight of 335.45 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 119161740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).