1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea

C18H26N2O4 — CID 99835825

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
SMILESO=C(NCC1CCC2(CC1)OCCO2)N[C@@H]1CCCc2occc21
InChIInChI=1S/C18H26N2O4/c21-17(20-15-2-1-3-16-14(15)6-9-22-16)19-12-13-4-7-18(8-5-13)23-10-11-24-18/h6,9,13,15H,1-5,7-8,10-12H2,(H2,19,20,21)/t15-/m1/s1
InChIKeyMOBVUGCBEDEXHO-OAHLLOKOSA-N
MW334.42 g/mol
LogP2.89
Rot. Bonds3

About 1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea

1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea (PubChem CID 99835825) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
PubChem CID99835825
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
SMILESO=C(NCC1CCC2(CC1)OCCO2)N[C@@H]1CCCc2occc21
InChIInChI=1S/C18H26N2O4/c21-17(20-15-2-1-3-16-14(15)6-9-22-16)19-12-13-4-7-18(8-5-13)23-10-11-24-18/h6,9,13,15H,1-5,7-8,10-12H2,(H2,19,20,21)/t15-/m1/s1
InChIKeyMOBVUGCBEDEXHO-OAHLLOKOSA-N
XLogP2.89
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea (CID 99835825) is 1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea is O=C(NCC1CCC2(CC1)OCCO2)N[C@@H]1CCCc2occc21.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The InChIKey is MOBVUGCBEDEXHO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N2O4/c21-17(20-15-2-1-3-16-14(15)6-9-22-16)19-12-13-4-7-18(8-5-13)23-10-11-24-18/h6,9,13,15H,1-5,7-8,10-12H2,(H2,19,20,21)/t15-/m1/s1.
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea has a molecular weight of 334.42 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea is sourced from PubChem (CID 99835825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).