[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium

C15H15O6Y- — CID 58158800

IUPAC[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium
SMILESCC(=O)Oc1ccccc1C(=O)OC1CO[C@@H]2[CH-]CO[C@H]12.[Y]
InChIInChI=1S/C15H15O6.Y/c1-9(16)20-11-5-3-2-4-10(11)15(17)21-13-8-19-12-6-7-18-14(12)13;/h2-6,12-14H,7-8H2,1H3;/q-1;/t12-,13?,14+;/m1./s1
InChIKeyCCKRMWNBTIZAND-VBFQVJHPSA-N
MW380.19 g/mol
LogP1.14
Rot. Bonds3

About [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium

[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium (PubChem CID 58158800) has the molecular formula C15H15O6Y- and a molecular weight of 380.19 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium
PubChem CID58158800
Molecular FormulaC15H15O6Y-
Molecular Weight380.19 g/mol
Exact Mass379.99
IUPAC Name[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium
SMILESCC(=O)Oc1ccccc1C(=O)OC1CO[C@@H]2[CH-]CO[C@H]12.[Y]
InChIInChI=1S/C15H15O6.Y/c1-9(16)20-11-5-3-2-4-10(11)15(17)21-13-8-19-12-6-7-18-14(12)13;/h2-6,12-14H,7-8H2,1H3;/q-1;/t12-,13?,14+;/m1./s1
InChIKeyCCKRMWNBTIZAND-VBFQVJHPSA-N
XLogP1.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium?
The IUPAC name of [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium (CID 58158800) is [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium?
The canonical SMILES for [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium is CC(=O)Oc1ccccc1C(=O)OC1CO[C@@H]2[CH-]CO[C@H]12.[Y].
What is the InChIKey of [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium?
The InChIKey is CCKRMWNBTIZAND-VBFQVJHPSA-N. The full InChI is InChI=1S/C15H15O6.Y/c1-9(16)20-11-5-3-2-4-10(11)15(17)21-13-8-19-12-6-7-18-14(12)13;/h2-6,12-14H,7-8H2,1H3;/q-1;/t12-,13?,14+;/m1./s1.
What are the key properties of [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium?
[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium has a molecular weight of 380.19 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium is sourced from PubChem (CID 58158800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).