(5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole

C9H17NO2 — CID 155821556

IUPAC(5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole
SMILESCC1(C)OC[C@H]2CNC[C@H]2CO1
InChIInChI=1S/C9H17NO2/c1-9(2)11-5-7-3-10-4-8(7)6-12-9/h7-8,10H,3-6H2,1-2H3/t7-,8+
InChIKeyORZKDJGRRPIBQJ-OCAPTIKFSA-N
MW171.24 g/mol
LogP0.60
Rot. Bonds

About (5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole

(5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole (PubChem CID 155821556) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole.

Molecular Properties

Compound Name(5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole
PubChem CID155821556
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole
SMILESCC1(C)OC[C@H]2CNC[C@H]2CO1
InChIInChI=1S/C9H17NO2/c1-9(2)11-5-7-3-10-4-8(7)6-12-9/h7-8,10H,3-6H2,1-2H3/t7-,8+
InChIKeyORZKDJGRRPIBQJ-OCAPTIKFSA-N
XLogP0.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole?
The IUPAC name of (5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole (CID 155821556) is (5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole.
What is the SMILES notation for (5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole?
The canonical SMILES for (5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole is CC1(C)OC[C@H]2CNC[C@H]2CO1.
What is the InChIKey of (5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole?
The InChIKey is ORZKDJGRRPIBQJ-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2)11-5-7-3-10-4-8(7)6-12-9/h7-8,10H,3-6H2,1-2H3/t7-,8+.
What are the key properties of (5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole?
(5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole has a molecular weight of 171.24 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole is sourced from PubChem (CID 155821556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).