(E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol

C11H19NO4 — CID 71604951

IUPAC(E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol
SMILESCO/C(=C/CO)[C@H]1NC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H19NO4/c1-11(2)15-8-6-12-9(10(8)16-11)7(14-3)4-5-13/h4,8-10,12-13H,5-6H2,1-3H3/b7-4+/t8-,9+,10-/m0/s1
InChIKeyDHEMVZCEWHSPKL-ZSJMHTLASA-N
MW229.28 g/mol
LogP0.00
Rot. Bonds3

About (E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol

(E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol (PubChem CID 71604951) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol
PubChem CID71604951
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol
SMILESCO/C(=C/CO)[C@H]1NC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H19NO4/c1-11(2)15-8-6-12-9(10(8)16-11)7(14-3)4-5-13/h4,8-10,12-13H,5-6H2,1-3H3/b7-4+/t8-,9+,10-/m0/s1
InChIKeyDHEMVZCEWHSPKL-ZSJMHTLASA-N
XLogP0.00
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol with MolForge

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Related Compounds

[(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol
CID 122657809
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(1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane
CID 10377124
(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 14101280
[(3aS,4S,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
CID 11652182
(3aS,4R,6aR)-2,2-dimethyl-4-(trityloxymethyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 14802943
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
CID 102460863
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CID 10968231
(3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 102433186
methyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
CID 5365345

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol?
The IUPAC name of (E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol (CID 71604951) is (E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol.
What is the SMILES notation for (E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol?
The canonical SMILES for (E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol is CO/C(=C/CO)[C@H]1NC[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol?
The InChIKey is DHEMVZCEWHSPKL-ZSJMHTLASA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2)15-8-6-12-9(10(8)16-11)7(14-3)4-5-13/h4,8-10,12-13H,5-6H2,1-3H3/b7-4+/t8-,9+,10-/m0/s1.
What are the key properties of (E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol?
(E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol has a molecular weight of 229.28 g/mol, XLogP of 0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol is sourced from PubChem (CID 71604951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).