(3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one

C12H12O5 — CID 146682446

IUPAC(3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one
SMILESC=C(C)C#C[C@]1(O)[C@@H]2OC(=O)O[C@@H]2C=C[C@@H]1O
InChIInChI=1S/C12H12O5/c1-7(2)5-6-12(15)9(13)4-3-8-10(12)17-11(14)16-8/h3-4,8-10,13,15H,1H2,2H3/t8-,9+,10-,12-/m1/s1
InChIKeyWQZDZOAJQYMPDE-DTHBNOIPSA-N
MW236.22 g/mol
LogP0.13
Rot. Bonds

About (3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one

(3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one (PubChem CID 146682446) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one.

Molecular Properties

Compound Name(3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one
PubChem CID146682446
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one
SMILESC=C(C)C#C[C@]1(O)[C@@H]2OC(=O)O[C@@H]2C=C[C@@H]1O
InChIInChI=1S/C12H12O5/c1-7(2)5-6-12(15)9(13)4-3-8-10(12)17-11(14)16-8/h3-4,8-10,13,15H,1H2,2H3/t8-,9+,10-,12-/m1/s1
InChIKeyWQZDZOAJQYMPDE-DTHBNOIPSA-N
XLogP0.13
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one?
The IUPAC name of (3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one (CID 146682446) is (3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one.
What is the SMILES notation for (3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one?
The canonical SMILES for (3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one is C=C(C)C#C[C@]1(O)[C@@H]2OC(=O)O[C@@H]2C=C[C@@H]1O.
What is the InChIKey of (3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one?
The InChIKey is WQZDZOAJQYMPDE-DTHBNOIPSA-N. The full InChI is InChI=1S/C12H12O5/c1-7(2)5-6-12(15)9(13)4-3-8-10(12)17-11(14)16-8/h3-4,8-10,13,15H,1H2,2H3/t8-,9+,10-,12-/m1/s1.
What are the key properties of (3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one?
(3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one has a molecular weight of 236.22 g/mol, XLogP of 0.13, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aR)-4,5-dihydroxy-4-(3-methylbut-3-en-1-ynyl)-5,7a-dihydro-3aH-1,3-benzodioxol-2-one is sourced from PubChem (CID 146682446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).