(3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione

C17H26O5 — CID 134954183

IUPAC(3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione
SMILESCC1C(=O)C2(C)C(=O)OC1C(C)C21O[C@H](C)[C@@H](C)[C@@H](O)C1C
InChIInChI=1S/C17H26O5/c1-7-11(5)22-17(9(3)12(7)18)10(4)13-8(2)14(19)16(17,6)15(20)21-13/h7-13,18H,1-6H3/t7-,8?,9?,10?,11-,12-,13?,16?,17?/m1/s1
InChIKeyCVPVGRDVSAJUQS-SLRQQKGCSA-N
MW310.39 g/mol
LogP1.56
Rot. Bonds

About (3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione

(3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione (PubChem CID 134954183) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione.

Molecular Properties

Compound Name(3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione
PubChem CID134954183
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione
SMILESCC1C(=O)C2(C)C(=O)OC1C(C)C21O[C@H](C)[C@@H](C)[C@@H](O)C1C
InChIInChI=1S/C17H26O5/c1-7-11(5)22-17(9(3)12(7)18)10(4)13-8(2)14(19)16(17,6)15(20)21-13/h7-13,18H,1-6H3/t7-,8?,9?,10?,11-,12-,13?,16?,17?/m1/s1
InChIKeyCVPVGRDVSAJUQS-SLRQQKGCSA-N
XLogP1.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione?
The IUPAC name of (3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione (CID 134954183) is (3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione.
What is the SMILES notation for (3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione?
The canonical SMILES for (3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione is CC1C(=O)C2(C)C(=O)OC1C(C)C21O[C@H](C)[C@@H](C)[C@@H](O)C1C.
What is the InChIKey of (3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione?
The InChIKey is CVPVGRDVSAJUQS-SLRQQKGCSA-N. The full InChI is InChI=1S/C17H26O5/c1-7-11(5)22-17(9(3)12(7)18)10(4)13-8(2)14(19)16(17,6)15(20)21-13/h7-13,18H,1-6H3/t7-,8?,9?,10?,11-,12-,13?,16?,17?/m1/s1.
What are the key properties of (3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione?
(3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione has a molecular weight of 310.39 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4'R,5'S,6'R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione is sourced from PubChem (CID 134954183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).