(7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione

C23H22O7 — CID 44541514

IUPAC(7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
SMILESCC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccc(O)cc1)CC(=O)C[C@H]2c1ccc(O)cc1
InChIInChI=1S/C23H22O7/c1-22(2)29-20(27)23(21(28)30-22)18(13-3-7-15(24)8-4-13)11-17(26)12-19(23)14-5-9-16(25)10-6-14/h3-10,18-19,24-25H,11-12H2,1-2H3/t18-,19+
InChIKeyINWUMRUEAJNNEV-KDURUIRLSA-N
MW410.42 g/mol
LogP3.15
Rot. Bonds2

About (7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione

(7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione (PubChem CID 44541514) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is (7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione.

Molecular Properties

Compound Name(7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
PubChem CID44541514
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name(7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
SMILESCC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccc(O)cc1)CC(=O)C[C@H]2c1ccc(O)cc1
InChIInChI=1S/C23H22O7/c1-22(2)29-20(27)23(21(28)30-22)18(13-3-7-15(24)8-4-13)11-17(26)12-19(23)14-5-9-16(25)10-6-14/h3-10,18-19,24-25H,11-12H2,1-2H3/t18-,19+
InChIKeyINWUMRUEAJNNEV-KDURUIRLSA-N
XLogP3.15
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.15
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 (7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione?
The IUPAC name of (7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione (CID 44541514) is (7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione.
What is the SMILES notation for (7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione?
The canonical SMILES for (7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione is CC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccc(O)cc1)CC(=O)C[C@H]2c1ccc(O)cc1.
What is the InChIKey of (7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione?
The InChIKey is INWUMRUEAJNNEV-KDURUIRLSA-N. The full InChI is InChI=1S/C23H22O7/c1-22(2)29-20(27)23(21(28)30-22)18(13-3-7-15(24)8-4-13)11-17(26)12-19(23)14-5-9-16(25)10-6-14/h3-10,18-19,24-25H,11-12H2,1-2H3/t18-,19+.
What are the key properties of (7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione?
(7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione has a molecular weight of 410.42 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11R)-7,11-bis(4-hydroxyphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione is sourced from PubChem (CID 44541514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).