ethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate

C14H20O6 — CID 44564018

IUPACethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate
SMILESCCOC(=O)C1=C[C@H](C)[C@@H](O)[C@H]2OC/C(=C\CO)[C@@]12O
InChIInChI=1S/C14H20O6/c1-3-19-13(17)10-6-8(2)11(16)12-14(10,18)9(4-5-15)7-20-12/h4,6,8,11-12,15-16,18H,3,5,7H2,1-2H3/b9-4+/t8-,11+,12+,14+/m0/s1
InChIKeyXMCBTKVDVLJKOS-VNFDMJMISA-N
MW284.31 g/mol
LogP-0.46
Rot. Bonds3

About ethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate

ethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate (PubChem CID 44564018) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate
PubChem CID44564018
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nameethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate
SMILESCCOC(=O)C1=C[C@H](C)[C@@H](O)[C@H]2OC/C(=C\CO)[C@@]12O
InChIInChI=1S/C14H20O6/c1-3-19-13(17)10-6-8(2)11(16)12-14(10,18)9(4-5-15)7-20-12/h4,6,8,11-12,15-16,18H,3,5,7H2,1-2H3/b9-4+/t8-,11+,12+,14+/m0/s1
InChIKeyXMCBTKVDVLJKOS-VNFDMJMISA-N
XLogP-0.46
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate?
The IUPAC name of ethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate (CID 44564018) is ethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate.
What is the SMILES notation for ethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate?
The canonical SMILES for ethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate is CCOC(=O)C1=C[C@H](C)[C@@H](O)[C@H]2OC/C(=C\CO)[C@@]12O.
What is the InChIKey of ethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate?
The InChIKey is XMCBTKVDVLJKOS-VNFDMJMISA-N. The full InChI is InChI=1S/C14H20O6/c1-3-19-13(17)10-6-8(2)11(16)12-14(10,18)9(4-5-15)7-20-12/h4,6,8,11-12,15-16,18H,3,5,7H2,1-2H3/b9-4+/t8-,11+,12+,14+/m0/s1.
What are the key properties of ethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate?
ethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate has a molecular weight of 284.31 g/mol, XLogP of -0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,3aR,6S,7R,7aR)-3a,7-dihydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-6H-1-benzofuran-4-carboxylate is sourced from PubChem (CID 44564018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).