(11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one

C14H20O4 — CID 70807253

IUPAC(11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one
SMILESC[C@]12C/C(=C/O)C(=O)C=C1CCCCOCCO2
InChIInChI=1S/C14H20O4/c1-14-9-11(10-15)13(16)8-12(14)4-2-3-5-17-6-7-18-14/h8,10,15H,2-7,9H2,1H3/b11-10-/t14-/m0/s1
InChIKeyKCUUXLNAJOBILU-BMSUMIBZSA-N
MW252.31 g/mol
LogP2.30
Rot. Bonds

About (11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one

(11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one (PubChem CID 70807253) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one.

Molecular Properties

Compound Name(11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one
PubChem CID70807253
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one
SMILESC[C@]12C/C(=C/O)C(=O)C=C1CCCCOCCO2
InChIInChI=1S/C14H20O4/c1-14-9-11(10-15)13(16)8-12(14)4-2-3-5-17-6-7-18-14/h8,10,15H,2-7,9H2,1H3/b11-10-/t14-/m0/s1
InChIKeyKCUUXLNAJOBILU-BMSUMIBZSA-N
XLogP2.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one?
The IUPAC name of (11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one (CID 70807253) is (11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one.
What is the SMILES notation for (11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one?
The canonical SMILES for (11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one is C[C@]12C/C(=C/O)C(=O)C=C1CCCCOCCO2.
What is the InChIKey of (11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one?
The InChIKey is KCUUXLNAJOBILU-BMSUMIBZSA-N. The full InChI is InChI=1S/C14H20O4/c1-14-9-11(10-15)13(16)8-12(14)4-2-3-5-17-6-7-18-14/h8,10,15H,2-7,9H2,1H3/b11-10-/t14-/m0/s1.
What are the key properties of (11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one?
(11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one has a molecular weight of 252.31 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,12aS)-11-(hydroxymethylidene)-12a-methyl-3,5,6,7,8,12-hexahydro-2H-1,4-benzodioxecin-10-one is sourced from PubChem (CID 70807253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).