(3aR,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethenyl-2,2-dimethyl-5-oxido-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium

C14H21NO5 — CID 102455621

IUPAC(3aR,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethenyl-2,2-dimethyl-5-oxido-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESC=CC1=[N+]([O-])[C@@H]([C@@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H21NO5/c1-6-8-11-12(20-14(4,5)19-11)10(15(8)16)9-7-17-13(2,3)18-9/h6,9-12H,1,7H2,2-5H3/t9-,10-,11+,12-/m0/s1
InChIKeyVZDAPXYUVAYCOK-YFKTTZPYSA-N
MW283.32 g/mol
LogP1.18
Rot. Bonds2

About (3aR,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethenyl-2,2-dimethyl-5-oxido-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium

(3aR,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethenyl-2,2-dimethyl-5-oxido-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium (PubChem CID 102455621) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is (3aR,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethenyl-2,2-dimethyl-5-oxido-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium.

Molecular Properties

Compound Name(3aR,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethenyl-2,2-dimethyl-5-oxido-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
PubChem CID102455621
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name(3aR,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethenyl-2,2-dimethyl-5-oxido-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESC=CC1=[N+]([O-])[C@@H]([C@@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H21NO5/c1-6-8-11-12(20-14(4,5)19-11)10(15(8)16)9-7-17-13(2,3)18-9/h6,9-12H,1,7H2,2-5H3/t9-,10-,11+,12-/m0/s1
InChIKeyVZDAPXYUVAYCOK-YFKTTZPYSA-N
XLogP1.18
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethenyl-2,2-dimethyl-5-oxido-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The IUPAC name of (3aR,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethenyl-2,2-dimethyl-5-oxido-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium (CID 102455621) is (3aR,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethenyl-2,2-dimethyl-5-oxido-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium.
What is the SMILES notation for (3aR,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethenyl-2,2-dimethyl-5-oxido-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The canonical SMILES for (3aR,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethenyl-2,2-dimethyl-5-oxido-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium is C=CC1=[N+]([O-])[C@@H]([C@@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethenyl-2,2-dimethyl-5-oxido-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The InChIKey is VZDAPXYUVAYCOK-YFKTTZPYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-6-8-11-12(20-14(4,5)19-11)10(15(8)16)9-7-17-13(2,3)18-9/h6,9-12H,1,7H2,2-5H3/t9-,10-,11+,12-/m0/s1.
What are the key properties of (3aR,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethenyl-2,2-dimethyl-5-oxido-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
(3aR,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethenyl-2,2-dimethyl-5-oxido-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium has a molecular weight of 283.32 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethenyl-2,2-dimethyl-5-oxido-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium is sourced from PubChem (CID 102455621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).