(3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one

C18H16O6 — CID 10065067

IUPAC(3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
SMILESO=C1OC[C@@H]2[C@H](c3ccc(O)c(O)c3)c3cc(O)c(O)cc3C[C@H]12
InChIInChI=1S/C18H16O6/c19-13-2-1-8(4-14(13)20)17-10-6-16(22)15(21)5-9(10)3-11-12(17)7-24-18(11)23/h1-2,4-6,11-12,17,19-22H,3,7H2/t11-,12-,17+/m0/s1
InChIKeyWQECJMDOMUSXDX-NVGCLXPQSA-N
MW328.32 g/mol
LogP1.99
Rot. Bonds1

About (3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one

(3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 10065067) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is (3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID10065067
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name(3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
SMILESO=C1OC[C@@H]2[C@H](c3ccc(O)c(O)c3)c3cc(O)c(O)cc3C[C@H]12
InChIInChI=1S/C18H16O6/c19-13-2-1-8(4-14(13)20)17-10-6-16(22)15(21)5-9(10)3-11-12(17)7-24-18(11)23/h1-2,4-6,11-12,17,19-22H,3,7H2/t11-,12-,17+/m0/s1
InChIKeyWQECJMDOMUSXDX-NVGCLXPQSA-N
XLogP1.99
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of (3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one (CID 10065067) is (3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for (3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one is O=C1OC[C@@H]2[C@H](c3ccc(O)c(O)c3)c3cc(O)c(O)cc3C[C@H]12.
What is the InChIKey of (3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is WQECJMDOMUSXDX-NVGCLXPQSA-N. The full InChI is InChI=1S/C18H16O6/c19-13-2-1-8(4-14(13)20)17-10-6-16(22)15(21)5-9(10)3-11-12(17)7-24-18(11)23/h1-2,4-6,11-12,17,19-22H,3,7H2/t11-,12-,17+/m0/s1.
What are the key properties of (3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one?
(3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 328.32 g/mol, XLogP of 1.99, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 10065067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).