1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea

C22H22N6O6 — CID 11887255

IUPAC1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H22N6O6/c1-30-14-5-3-13(4-6-14)23-22(29)24-15-9-31-20-16(10-32-19(15)20)28-21(25-26-27-28)12-2-7-17-18(8-12)34-11-33-17/h2-8,15-16,19-20H,9-11H2,1H3,(H2,23,24,29)/t15-,16-,19+,20+/m0/s1
InChIKeyJUVMNEHRSBQSMR-XAMWDVODSA-N
MW466.45 g/mol
LogP1.61
Rot. Bonds5

About 1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea

1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea (PubChem CID 11887255) has the molecular formula C22H22N6O6 and a molecular weight of 466.45 g/mol. Its IUPAC name is 1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea
PubChem CID11887255
Molecular FormulaC22H22N6O6
Molecular Weight466.45 g/mol
Exact Mass466.16
IUPAC Name1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H22N6O6/c1-30-14-5-3-13(4-6-14)23-22(29)24-15-9-31-20-16(10-32-19(15)20)28-21(25-26-27-28)12-2-7-17-18(8-12)34-11-33-17/h2-8,15-16,19-20H,9-11H2,1H3,(H2,23,24,29)/t15-,16-,19+,20+/m0/s1
InChIKeyJUVMNEHRSBQSMR-XAMWDVODSA-N
XLogP1.61
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea (CID 11887255) is 1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is JUVMNEHRSBQSMR-XAMWDVODSA-N. The full InChI is InChI=1S/C22H22N6O6/c1-30-14-5-3-13(4-6-14)23-22(29)24-15-9-31-20-16(10-32-19(15)20)28-21(25-26-27-28)12-2-7-17-18(8-12)34-11-33-17/h2-8,15-16,19-20H,9-11H2,1H3,(H2,23,24,29)/t15-,16-,19+,20+/m0/s1.
What are the key properties of 1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea?
1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 466.45 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 11887255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).