(3S,3aR,6R,6aR)-3-(5-prop-2-enyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

C10H14N4O3 — CID 11886101

IUPAC(3S,3aR,6R,6aR)-3-(5-prop-2-enyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESC=CCc1nnnn1[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C10H14N4O3/c1-2-3-8-11-12-13-14(8)6-4-16-10-7(15)5-17-9(6)10/h2,6-7,9-10,15H,1,3-5H2/t6-,7+,9+,10+/m0/s1
InChIKeyJUVNMMQESFKFJV-MVHNUAHISA-N
MW238.25 g/mol
LogP-0.90
Rot. Bonds3

About (3S,3aR,6R,6aR)-3-(5-prop-2-enyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

(3S,3aR,6R,6aR)-3-(5-prop-2-enyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 11886101) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3-(5-prop-2-enyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3-(5-prop-2-enyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID11886101
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name(3S,3aR,6R,6aR)-3-(5-prop-2-enyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESC=CCc1nnnn1[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C10H14N4O3/c1-2-3-8-11-12-13-14(8)6-4-16-10-7(15)5-17-9(6)10/h2,6-7,9-10,15H,1,3-5H2/t6-,7+,9+,10+/m0/s1
InChIKeyJUVNMMQESFKFJV-MVHNUAHISA-N
XLogP-0.90
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3-(5-prop-2-enyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3S,3aR,6R,6aR)-3-(5-prop-2-enyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 11886101) is (3S,3aR,6R,6aR)-3-(5-prop-2-enyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3S,3aR,6R,6aR)-3-(5-prop-2-enyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3S,3aR,6R,6aR)-3-(5-prop-2-enyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is C=CCc1nnnn1[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
What is the InChIKey of (3S,3aR,6R,6aR)-3-(5-prop-2-enyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is JUVNMMQESFKFJV-MVHNUAHISA-N. The full InChI is InChI=1S/C10H14N4O3/c1-2-3-8-11-12-13-14(8)6-4-16-10-7(15)5-17-9(6)10/h2,6-7,9-10,15H,1,3-5H2/t6-,7+,9+,10+/m0/s1.
What are the key properties of (3S,3aR,6R,6aR)-3-(5-prop-2-enyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3S,3aR,6R,6aR)-3-(5-prop-2-enyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 238.25 g/mol, XLogP of -0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3-(5-prop-2-enyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 11886101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).