(2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione

C18H18O7 — CID 71732011

IUPAC(2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione
SMILESCO[C@]1(C)C(=O)C(O)=C(C)C(=O)[C@@]12Oc1c(C)c(O)cc(C)c1C2=O
InChIInChI=1S/C18H18O7/c1-7-6-10(19)8(2)13-11(7)15(22)18(25-13)14(21)9(3)12(20)16(23)17(18,4)24-5/h6,19-20H,1-5H3/t17-,18+/m1/s1
InChIKeyFCFHTOILPAFNFS-MSOLQXFVSA-N
MW346.34 g/mol
LogP1.71
Rot. Bonds1

About (2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione

(2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione (PubChem CID 71732011) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is (2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione.

Molecular Properties

Compound Name(2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione
PubChem CID71732011
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name(2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione
SMILESCO[C@]1(C)C(=O)C(O)=C(C)C(=O)[C@@]12Oc1c(C)c(O)cc(C)c1C2=O
InChIInChI=1S/C18H18O7/c1-7-6-10(19)8(2)13-11(7)15(22)18(25-13)14(21)9(3)12(20)16(23)17(18,4)24-5/h6,19-20H,1-5H3/t17-,18+/m1/s1
InChIKeyFCFHTOILPAFNFS-MSOLQXFVSA-N
XLogP1.71
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione?
The IUPAC name of (2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione (CID 71732011) is (2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione.
What is the SMILES notation for (2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione?
The canonical SMILES for (2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione is CO[C@]1(C)C(=O)C(O)=C(C)C(=O)[C@@]12Oc1c(C)c(O)cc(C)c1C2=O.
What is the InChIKey of (2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione?
The InChIKey is FCFHTOILPAFNFS-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H18O7/c1-7-6-10(19)8(2)13-11(7)15(22)18(25-13)14(21)9(3)12(20)16(23)17(18,4)24-5/h6,19-20H,1-5H3/t17-,18+/m1/s1.
What are the key properties of (2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione?
(2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione has a molecular weight of 346.34 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione is sourced from PubChem (CID 71732011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).