1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole

C13H20N4O3S — CID 11886044

IUPAC1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole
SMILESCO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1SC1CCCC1
InChIInChI=1S/C13H20N4O3S/c1-18-10-7-20-11-9(6-19-12(10)11)17-13(14-15-16-17)21-8-4-2-3-5-8/h8-12H,2-7H2,1H3/t9-,10+,11+,12+/m0/s1
InChIKeyACMLUUNBPXQSEF-IRCOFANPSA-N
MW312.40 g/mol
LogP1.06
Rot. Bonds4

About 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole

1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole (PubChem CID 11886044) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole.

Molecular Properties

Compound Name1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole
PubChem CID11886044
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole
SMILESCO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1SC1CCCC1
InChIInChI=1S/C13H20N4O3S/c1-18-10-7-20-11-9(6-19-12(10)11)17-13(14-15-16-17)21-8-4-2-3-5-8/h8-12H,2-7H2,1H3/t9-,10+,11+,12+/m0/s1
InChIKeyACMLUUNBPXQSEF-IRCOFANPSA-N
XLogP1.06
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole?
The IUPAC name of 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole (CID 11886044) is 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole.
What is the SMILES notation for 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole?
The canonical SMILES for 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole is CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1SC1CCCC1.
What is the InChIKey of 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole?
The InChIKey is ACMLUUNBPXQSEF-IRCOFANPSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-18-10-7-20-11-9(6-19-12(10)11)17-13(14-15-16-17)21-8-4-2-3-5-8/h8-12H,2-7H2,1H3/t9-,10+,11+,12+/m0/s1.
What are the key properties of 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole?
1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole has a molecular weight of 312.40 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-cyclopentylsulfanyltetrazole is sourced from PubChem (CID 11886044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).