(1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one

C14H18O5 — CID 10355542

IUPAC(1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one
SMILESCC(=O)/C=C1\C[C@H](O)[C@]23C[C@H]2C(C)(C)O[C@]3(O)C1=O
InChIInChI=1S/C14H18O5/c1-7(15)4-8-5-10(16)13-6-9(13)12(2,3)19-14(13,18)11(8)17/h4,9-10,16,18H,5-6H2,1-3H3/b8-4+/t9-,10-,13-,14+/m0/s1
InChIKeyLKNPZQZUTUAUNZ-BFQYGXMCSA-N
MW266.29 g/mol
LogP0.34
Rot. Bonds1

About (1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one

(1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one (PubChem CID 10355542) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one.

Molecular Properties

Compound Name(1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one
PubChem CID10355542
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one
SMILESCC(=O)/C=C1\C[C@H](O)[C@]23C[C@H]2C(C)(C)O[C@]3(O)C1=O
InChIInChI=1S/C14H18O5/c1-7(15)4-8-5-10(16)13-6-9(13)12(2,3)19-14(13,18)11(8)17/h4,9-10,16,18H,5-6H2,1-3H3/b8-4+/t9-,10-,13-,14+/m0/s1
InChIKeyLKNPZQZUTUAUNZ-BFQYGXMCSA-N
XLogP0.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one?
The IUPAC name of (1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one (CID 10355542) is (1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one.
What is the SMILES notation for (1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one?
The canonical SMILES for (1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one is CC(=O)/C=C1\C[C@H](O)[C@]23C[C@H]2C(C)(C)O[C@]3(O)C1=O.
What is the InChIKey of (1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one?
The InChIKey is LKNPZQZUTUAUNZ-BFQYGXMCSA-N. The full InChI is InChI=1S/C14H18O5/c1-7(15)4-8-5-10(16)13-6-9(13)12(2,3)19-14(13,18)11(8)17/h4,9-10,16,18H,5-6H2,1-3H3/b8-4+/t9-,10-,13-,14+/m0/s1.
What are the key properties of (1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one?
(1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one has a molecular weight of 266.29 g/mol, XLogP of 0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,3aS,5E,7S,7aS)-3a,7-dihydroxy-2,2-dimethyl-5-(2-oxopropylidene)-1,1a,6,7-tetrahydrocyclopropa[c][1]benzofuran-4-one is sourced from PubChem (CID 10355542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).