(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

C14H15N5O5 — CID 163175669

IUPAC(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESN[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1nnnc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C14H15N5O5/c15-8-4-20-13-9(5-21-12(8)13)19-14(16-17-18-19)24-7-1-2-10-11(3-7)23-6-22-10/h1-3,8-9,12-13H,4-6,15H2/t8-,9+,12-,13+/m0/s1
InChIKeyXDPNVVQDAPBZPE-GAQJKIJGSA-N
MW333.30 g/mol
LogP-0.14
Rot. Bonds3

About (3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (PubChem CID 163175669) has the molecular formula C14H15N5O5 and a molecular weight of 333.30 g/mol. Its IUPAC name is (3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.

Molecular Properties

Compound Name(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
PubChem CID163175669
Molecular FormulaC14H15N5O5
Molecular Weight333.30 g/mol
Exact Mass333.11
IUPAC Name(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESN[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1nnnc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C14H15N5O5/c15-8-4-20-13-9(5-21-12(8)13)19-14(16-17-18-19)24-7-1-2-10-11(3-7)23-6-22-10/h1-3,8-9,12-13H,4-6,15H2/t8-,9+,12-,13+/m0/s1
InChIKeyXDPNVVQDAPBZPE-GAQJKIJGSA-N
XLogP-0.14
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine with MolForge

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Related Compounds

[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(cyclopropylmethyl)azanium
CID 11886237
N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide
CID 162806634
(3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 163179002
N-[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide
CID 73132675
3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile
CID 74687733
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
N-[(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]-2-phenoxyacetamide
CID 11887241
N-(cyclopropylmethyl)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 74685832
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
[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(pyridin-2-ylmethyl)azanium
CID 11867551
5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 162963964
N-[6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
CID 73134436

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The IUPAC name of (3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (CID 163175669) is (3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.
What is the SMILES notation for (3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The canonical SMILES for (3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1nnnc1Oc1ccc2c(c1)OCO2.
What is the InChIKey of (3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The InChIKey is XDPNVVQDAPBZPE-GAQJKIJGSA-N. The full InChI is InChI=1S/C14H15N5O5/c15-8-4-20-13-9(5-21-12(8)13)19-14(16-17-18-19)24-7-1-2-10-11(3-7)23-6-22-10/h1-3,8-9,12-13H,4-6,15H2/t8-,9+,12-,13+/m0/s1.
What are the key properties of (3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine has a molecular weight of 333.30 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is sourced from PubChem (CID 163175669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).