(3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one

C12H12O5 — CID 139588572

IUPAC(3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
SMILESC=C(C)C#CC1=C[C@H]2OC(=O)O[C@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C12H12O5/c1-6(2)3-4-7-5-8-11(10(14)9(7)13)17-12(15)16-8/h5,8-11,13-14H,1H2,2H3/t8-,9+,10-,11-/m1/s1
InChIKeyOFNHXQSEJLXFQB-LMLFDSFASA-N
MW236.22 g/mol
LogP0.13
Rot. Bonds

About (3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one

(3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one (PubChem CID 139588572) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one.

Molecular Properties

Compound Name(3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
PubChem CID139588572
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
SMILESC=C(C)C#CC1=C[C@H]2OC(=O)O[C@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C12H12O5/c1-6(2)3-4-7-5-8-11(10(14)9(7)13)17-12(15)16-8/h5,8-11,13-14H,1H2,2H3/t8-,9+,10-,11-/m1/s1
InChIKeyOFNHXQSEJLXFQB-LMLFDSFASA-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': 'triple_bond', 'substructure': 'N/A'}

Analyze (3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phomoxin B
CID 11514916
(3As,4r,5s,7ar)-4,5-dihydroxy-7-methyl-3a,4,5,7a-tetrahydrobenzo[1,3]dioxol-2-one
CID 91118729
(3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
CID 100924817
Stagonosporyne E
CID 146682446
Aspergone Q
CID 156581223
(3aS,4R,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 11063444
(3aS,4R,5S,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 134845908
(3aS,4S,5R,7aR)-2,2,7-Trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 134861204
(3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 139125704
(3aR,4R,5R,7aR)-4-methoxy-2,2-dimethyl-7-(7-methyl-3-methylideneoct-6-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
CID 72190644
(3aR,4S,5S,7aS)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 11708251
(3aS,4S,5S,7aR)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 25212608

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one?
The IUPAC name of (3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one (CID 139588572) is (3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one.
What is the SMILES notation for (3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one?
The canonical SMILES for (3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one is C=C(C)C#CC1=C[C@H]2OC(=O)O[C@H]2[C@H](O)[C@H]1O.
What is the InChIKey of (3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one?
The InChIKey is OFNHXQSEJLXFQB-LMLFDSFASA-N. The full InChI is InChI=1S/C12H12O5/c1-6(2)3-4-7-5-8-11(10(14)9(7)13)17-12(15)16-8/h5,8-11,13-14H,1H2,2H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of (3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one?
(3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-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 (3aS,4R,5S,7aR)-4,5-dihydroxy-6-(3-methylbut-3-en-1-ynyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one is sourced from PubChem (CID 139588572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).