(5aR,8aR)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine

C10H19NO2 — CID 73011385

IUPAC(5aR,8aR)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine
SMILESCC(C)N1COCO[C@@H]2CCC[C@H]21
InChIInChI=1S/C10H19NO2/c1-8(2)11-6-12-7-13-10-5-3-4-9(10)11/h8-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyXQLWGNBBUDFALE-NXEZZACHSA-N
MW185.27 g/mol
LogP1.58
Rot. Bonds1

About (5aR,8aR)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine

(5aR,8aR)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine (PubChem CID 73011385) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (5aR,8aR)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine.

Molecular Properties

Compound Name(5aR,8aR)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine
PubChem CID73011385
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(5aR,8aR)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine
SMILESCC(C)N1COCO[C@@H]2CCC[C@H]21
InChIInChI=1S/C10H19NO2/c1-8(2)11-6-12-7-13-10-5-3-4-9(10)11/h8-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyXQLWGNBBUDFALE-NXEZZACHSA-N
XLogP1.58
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aR,8aR)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine?
The IUPAC name of (5aR,8aR)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine (CID 73011385) is (5aR,8aR)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine.
What is the SMILES notation for (5aR,8aR)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine?
The canonical SMILES for (5aR,8aR)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine is CC(C)N1COCO[C@@H]2CCC[C@H]21.
What is the InChIKey of (5aR,8aR)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine?
The InChIKey is XQLWGNBBUDFALE-NXEZZACHSA-N. The full InChI is InChI=1S/C10H19NO2/c1-8(2)11-6-12-7-13-10-5-3-4-9(10)11/h8-10H,3-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (5aR,8aR)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine?
(5aR,8aR)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine has a molecular weight of 185.27 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aR)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine is sourced from PubChem (CID 73011385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).