4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol

C17H20O4 — CID 70883370

IUPAC4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol
SMILESCC1(C)O[C@H]2CC[C@@H](C#Cc3ccc(O)c(O)c3)C[C@H]2O1
InChIInChI=1S/C17H20O4/c1-17(2)20-15-8-6-12(10-16(15)21-17)4-3-11-5-7-13(18)14(19)9-11/h5,7,9,12,15-16,18-19H,6,8,10H2,1-2H3/t12-,15+,16-/m1/s1
InChIKeyKIDNRAKBTSFAJO-UHOFOFEASA-N
MW288.34 g/mol
LogP2.77
Rot. Bonds

About 4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol

4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol (PubChem CID 70883370) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol
PubChem CID70883370
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol
SMILESCC1(C)O[C@H]2CC[C@@H](C#Cc3ccc(O)c(O)c3)C[C@H]2O1
InChIInChI=1S/C17H20O4/c1-17(2)20-15-8-6-12(10-16(15)21-17)4-3-11-5-7-13(18)14(19)9-11/h5,7,9,12,15-16,18-19H,6,8,10H2,1-2H3/t12-,15+,16-/m1/s1
InChIKeyKIDNRAKBTSFAJO-UHOFOFEASA-N
XLogP2.77
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol (CID 70883370) is 4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol is CC1(C)O[C@H]2CC[C@@H](C#Cc3ccc(O)c(O)c3)C[C@H]2O1.
What is the InChIKey of 4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol?
The InChIKey is KIDNRAKBTSFAJO-UHOFOFEASA-N. The full InChI is InChI=1S/C17H20O4/c1-17(2)20-15-8-6-12(10-16(15)21-17)4-3-11-5-7-13(18)14(19)9-11/h5,7,9,12,15-16,18-19H,6,8,10H2,1-2H3/t12-,15+,16-/m1/s1.
What are the key properties of 4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol?
4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol has a molecular weight of 288.34 g/mol, XLogP of 2.77, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3aR,5R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]ethynyl]benzene-1,2-diol is sourced from PubChem (CID 70883370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).