(3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one

C13H14O4 — CID 139179107

IUPAC(3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one
SMILESC=CC#C[C@]1(O)C(=O)C=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H14O4/c1-4-5-8-13(15)10(14)7-6-9-11(13)17-12(2,3)16-9/h4,6-7,9,11,15H,1H2,2-3H3/t9-,11-,13-/m0/s1
InChIKeyHBGBDHNGWWDFLE-GAFUQQFSSA-N
MW234.25 g/mol
LogP0.57
Rot. Bonds

About (3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one

(3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one (PubChem CID 139179107) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one
PubChem CID139179107
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one
SMILESC=CC#C[C@]1(O)C(=O)C=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H14O4/c1-4-5-8-13(15)10(14)7-6-9-11(13)17-12(2,3)16-9/h4,6-7,9,11,15H,1H2,2-3H3/t9-,11-,13-/m0/s1
InChIKeyHBGBDHNGWWDFLE-GAFUQQFSSA-N
XLogP0.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378978
(6R,7S)-6,7-dihydroxy-7-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 134943674
(3aS,4R,7aR)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 639202
(3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 22298113
(3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 131060408
(4S,5S,6R)-4,6-dihydroxy-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one
CID 11195019
(2S,3S,4aS,5S,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-4a,8a-dihydro-1,4-benzodioxin-6-one
CID 11437976
(3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-3a-prop-2-enyl-7,7a-dihydro-1,3-benzodioxol-4-one
CID 71658844
(3aR,7S,7aR)-7-hydroxy-2,2-dimethyl-7a-prop-2-enyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 71658959
(3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 72697969
4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 73880775
(3aS,4R,7aS)-4-hydroxy-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one
CID 101855029

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one (CID 139179107) is (3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one is C=CC#C[C@]1(O)C(=O)C=C[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one?
The InChIKey is HBGBDHNGWWDFLE-GAFUQQFSSA-N. The full InChI is InChI=1S/C13H14O4/c1-4-5-8-13(15)10(14)7-6-9-11(13)17-12(2,3)16-9/h4,6-7,9,11,15H,1H2,2-3H3/t9-,11-,13-/m0/s1.
What are the key properties of (3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one?
(3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one has a molecular weight of 234.25 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-but-3-en-1-ynyl-4-hydroxy-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 139179107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).