(8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine

C37H71N3O4 — CID 162136189

IUPAC(8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine
SMILESCC(C)C1(C(C)C)COC2(CC2)[C@H]1N.CC(C)C1(C(C)C)COC2(CCC2)[C@H]1N.CC(C)C1(C(C)C)COC2(COC2)[C@H]1N
InChIInChI=1S/C13H25NO.C12H23NO2.C12H23NO/c1-9(2)13(10(3)4)8-15-12(11(13)14)6-5-7-12;1-8(2)12(9(3)4)7-15-11(10(12)13)5-14-6-11;1-8(2)12(9(3)4)7-14-11(5-6-11)10(12)13/h9-11H,5-8,14H2,1-4H3;8-10H,5-7,13H2,1-4H3;8-10H,5-7,13H2,1-4H3/t11-;2*10-/m111/s1
InChIKeyZJHZGXFNKYDWHY-KYYMFETFSA-N
MW621.99 g/mol
LogP6.15
Rot. Bonds6

About (8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine

(8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine (PubChem CID 162136189) has the molecular formula C37H71N3O4 and a molecular weight of 621.99 g/mol. Its IUPAC name is (8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine.

Molecular Properties

Compound Name(8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine
PubChem CID162136189
Molecular FormulaC37H71N3O4
Molecular Weight621.99 g/mol
Exact Mass621.54
IUPAC Name(8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine
SMILESCC(C)C1(C(C)C)COC2(CC2)[C@H]1N.CC(C)C1(C(C)C)COC2(CCC2)[C@H]1N.CC(C)C1(C(C)C)COC2(COC2)[C@H]1N
InChIInChI=1S/C13H25NO.C12H23NO2.C12H23NO/c1-9(2)13(10(3)4)8-15-12(11(13)14)6-5-7-12;1-8(2)12(9(3)4)7-15-11(10(12)13)5-14-6-11;1-8(2)12(9(3)4)7-14-11(5-6-11)10(12)13/h9-11H,5-8,14H2,1-4H3;8-10H,5-7,13H2,1-4H3;8-10H,5-7,13H2,1-4H3/t11-;2*10-/m111/s1
InChIKeyZJHZGXFNKYDWHY-KYYMFETFSA-N
XLogP6.15
TPSA114.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.99
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine?
The IUPAC name of (8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine (CID 162136189) is (8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine.
What is the SMILES notation for (8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine?
The canonical SMILES for (8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine is CC(C)C1(C(C)C)COC2(CC2)[C@H]1N.CC(C)C1(C(C)C)COC2(CCC2)[C@H]1N.CC(C)C1(C(C)C)COC2(COC2)[C@H]1N.
What is the InChIKey of (8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine?
The InChIKey is ZJHZGXFNKYDWHY-KYYMFETFSA-N. The full InChI is InChI=1S/C13H25NO.C12H23NO2.C12H23NO/c1-9(2)13(10(3)4)8-15-12(11(13)14)6-5-7-12;1-8(2)12(9(3)4)7-15-11(10(12)13)5-14-6-11;1-8(2)12(9(3)4)7-14-11(5-6-11)10(12)13/h9-11H,5-8,14H2,1-4H3;8-10H,5-7,13H2,1-4H3;8-10H,5-7,13H2,1-4H3/t11-;2*10-/m111/s1.
What are the key properties of (8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine?
(8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine has a molecular weight of 621.99 g/mol, XLogP of 6.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7,7-di(propan-2-yl)-2,5-dioxaspiro[3.4]octan-8-amine;(7S)-6,6-di(propan-2-yl)-4-oxaspiro[2.4]heptan-7-amine;(8S)-7,7-di(propan-2-yl)-5-oxaspiro[3.4]octan-8-amine is sourced from PubChem (CID 162136189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).