4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile

C18H22N4O4S — CID 124774056

IUPAC4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile
SMILESCO[C@@H]1[C@@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1C1C(C#N)=C(N)SC(N)=C1C#N
InChIInChI=1S/C18H22N4O4S/c1-23-13-12(11-9(7-19)15(21)27-16(22)10(11)8-20)24-17-14(13)25-18(26-17)5-3-2-4-6-18/h11-14,17H,2-6,21-22H2,1H3/t12-,13+,14+,17-/m1/s1
InChIKeyVQNWGPRGHHAATM-XJIUQZFPSA-N
MW390.47 g/mol
LogP1.55
Rot. Bonds2

About 4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile

4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 124774056) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile
PubChem CID124774056
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile
SMILESCO[C@@H]1[C@@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1C1C(C#N)=C(N)SC(N)=C1C#N
InChIInChI=1S/C18H22N4O4S/c1-23-13-12(11-9(7-19)15(21)27-16(22)10(11)8-20)24-17-14(13)25-18(26-17)5-3-2-4-6-18/h11-14,17H,2-6,21-22H2,1H3/t12-,13+,14+,17-/m1/s1
InChIKeyVQNWGPRGHHAATM-XJIUQZFPSA-N
XLogP1.55
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile with MolForge

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Related Compounds

(3aS,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 11898729
(1R)-1-[(3aS,5S,6R,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol
CID 129359767
CID 42560815
CID 42560815
5-(oxiran-2-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
CID 12775135
[(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 129431441
(3aR,5S,6R,6aS)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 100870017
(3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 11901022
[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate
CID 11898758
5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 3507612
(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 11873459
CID 88971700
CID 88971700
(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-methoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 40837222

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile (CID 124774056) is 4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile is CO[C@@H]1[C@@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1C1C(C#N)=C(N)SC(N)=C1C#N.
What is the InChIKey of 4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is VQNWGPRGHHAATM-XJIUQZFPSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-23-13-12(11-9(7-19)15(21)27-16(22)10(11)8-20)24-17-14(13)25-18(26-17)5-3-2-4-6-18/h11-14,17H,2-6,21-22H2,1H3/t12-,13+,14+,17-/m1/s1.
What are the key properties of 4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile?
4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 390.47 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,5R,6S,6aS)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2,6-diamino-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 124774056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).