[(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol

C9H17NO3 — CID 10702741

IUPAC[(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
SMILESCN1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO
InChIInChI=1S/C9H17NO3/c1-9(2)12-7-4-10(3)6(5-11)8(7)13-9/h6-8,11H,4-5H2,1-3H3/t6-,7+,8-/m1/s1
InChIKeySPIBUWQVCMAOIF-GJMOJQLCSA-N
MW187.24 g/mol
LogP-0.19
Rot. Bonds1

About [(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol

[(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol (PubChem CID 10702741) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is [(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
PubChem CID10702741
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name[(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
SMILESCN1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO
InChIInChI=1S/C9H17NO3/c1-9(2)12-7-4-10(3)6(5-11)8(7)13-9/h6-8,11H,4-5H2,1-3H3/t6-,7+,8-/m1/s1
InChIKeySPIBUWQVCMAOIF-GJMOJQLCSA-N
XLogP-0.19
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol?
The IUPAC name of [(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol (CID 10702741) is [(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol.
What is the SMILES notation for [(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol?
The canonical SMILES for [(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol is CN1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO.
What is the InChIKey of [(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol?
The InChIKey is SPIBUWQVCMAOIF-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2)12-7-4-10(3)6(5-11)8(7)13-9/h6-8,11H,4-5H2,1-3H3/t6-,7+,8-/m1/s1.
What are the key properties of [(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol?
[(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol has a molecular weight of 187.24 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol is sourced from PubChem (CID 10702741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).