2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate

C21H18N5O5- — CID 11886286

IUPAC2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate
SMILESO=C([O-])c1ccccc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccccc1
InChIInChI=1S/C21H19N5O5/c27-20(13-8-4-5-9-14(13)21(28)29)22-15-10-30-18-16(11-31-17(15)18)26-19(23-24-25-26)12-6-2-1-3-7-12/h1-9,15-18H,10-11H2,(H,22,27)(H,28,29)/p-1/t15-,16-,17+,18+/m0/s1
InChIKeyLMHZBGDFUNQZMW-WNRNVDISSA-M
MW420.41 g/mol
LogP-0.16
Rot. Bonds5

About 2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate

2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate (PubChem CID 11886286) has the molecular formula C21H18N5O5- and a molecular weight of 420.41 g/mol. Its IUPAC name is 2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Name2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate
PubChem CID11886286
Molecular FormulaC21H18N5O5-
Molecular Weight420.41 g/mol
Exact Mass420.13
IUPAC Name2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate
SMILESO=C([O-])c1ccccc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccccc1
InChIInChI=1S/C21H19N5O5/c27-20(13-8-4-5-9-14(13)21(28)29)22-15-10-30-18-16(11-31-17(15)18)26-19(23-24-25-26)12-6-2-1-3-7-12/h1-9,15-18H,10-11H2,(H,22,27)(H,28,29)/p-1/t15-,16-,17+,18+/m0/s1
InChIKeyLMHZBGDFUNQZMW-WNRNVDISSA-M
XLogP-0.16
TPSA131.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate with MolForge

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Related Compounds

2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
CID 11886287
N-[(3R,3aR,6S,6aS)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 162916089
1-[(3S,3aR,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 163446334
N-[(3S,3aR,6S,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]benzamide
CID 11887281
1-[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-phenoxyphenyl)urea
CID 38345754
1-[(3S,3aS,6R,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-naphthalen-1-ylurea
CID 162804195
1-naphthalen-1-yl-3-[6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea
CID 73134378
4-[[(3S,3aR,6S,6aR)-6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate
CID 11879663
N-[6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
CID 73131095
N-[(3S,3aR,6S,6aR)-6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
CID 11867512
[(3R,3aR,6R,6aR)-3-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 163169989
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-phenylurea
CID 11887248

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate?
The IUPAC name of 2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate (CID 11886286) is 2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate.
What is the SMILES notation for 2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate?
The canonical SMILES for 2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate is O=C([O-])c1ccccc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccccc1.
What is the InChIKey of 2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate?
The InChIKey is LMHZBGDFUNQZMW-WNRNVDISSA-M. The full InChI is InChI=1S/C21H19N5O5/c27-20(13-8-4-5-9-14(13)21(28)29)22-15-10-30-18-16(11-31-17(15)18)26-19(23-24-25-26)12-6-2-1-3-7-12/h1-9,15-18H,10-11H2,(H,22,27)(H,28,29)/p-1/t15-,16-,17+,18+/m0/s1.
What are the key properties of 2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate?
2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate has a molecular weight of 420.41 g/mol, XLogP of -0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 11886286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).