(7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

C21H22O4 — CID 12885727

IUPAC(7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)C1[C@@H](c2ccccc2)CC2(C[C@@H]1c1ccccc1)OCCO2
InChIInChI=1S/C21H22O4/c22-20(23)19-17(15-7-3-1-4-8-15)13-21(24-11-12-25-21)14-18(19)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2,(H,22,23)/t17-,18-/m1/s1
InChIKeyPEENZSLWGGBVBC-QZTJIDSGSA-N
MW338.40 g/mol
LogP3.79
Rot. Bonds3

About (7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

(7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid (PubChem CID 12885727) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
PubChem CID12885727
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)C1[C@@H](c2ccccc2)CC2(C[C@@H]1c1ccccc1)OCCO2
InChIInChI=1S/C21H22O4/c22-20(23)19-17(15-7-3-1-4-8-15)13-21(24-11-12-25-21)14-18(19)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2,(H,22,23)/t17-,18-/m1/s1
InChIKeyPEENZSLWGGBVBC-QZTJIDSGSA-N
XLogP3.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[8-(hydroxymethyl)-7,9-diphenyl-1,4-dioxaspiro[4.5]decan-8-yl]methanol
CID 5051864
(8S,9S)-7,7-dimethyl-9-phenyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 7348524
ethyl (7R,9R)-7,9-diphenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 71613650
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
(1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 3065933
3-phenyloxolane-2-carboxylic acid
CID 122200609
(7R,8S)-8-cyano-7-phenyl-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 10957091
4-phenyl-2-propan-2-yloxolane-3-carboxylic acid
CID 165476030
[(1R,2S)-4,4-dibromo-2-phenylcyclopentyl]benzene
CID 102136520
(2R,3R)-3-phenyloxane-2-carboxylic acid
CID 136589536
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 83481885

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid (CID 12885727) is (7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid is O=C(O)C1[C@@H](c2ccccc2)CC2(C[C@@H]1c1ccccc1)OCCO2.
What is the InChIKey of (7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is PEENZSLWGGBVBC-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H22O4/c22-20(23)19-17(15-7-3-1-4-8-15)13-21(24-11-12-25-21)14-18(19)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2,(H,22,23)/t17-,18-/m1/s1.
What are the key properties of (7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
(7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 338.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-7,9-diphenyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 12885727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).