(1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione

C17H26O5 — CID 44559542

IUPAC(1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione
SMILESC[C@H]1[C@@H](O)[C@@H](C)[C@@]2(O[C@@H]1C)[C@@H](C)[C@H]1OC(=O)[C@]2(C)C(=O)[C@@H]1C
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-QKOFGJBMSA-N
MW310.39 g/mol
LogP1.56
Rot. Bonds

About (1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione

(1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione (PubChem CID 44559542) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-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(1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione
PubChem CID44559542
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione
SMILESC[C@H]1[C@@H](O)[C@@H](C)[C@@]2(O[C@@H]1C)[C@@H](C)[C@H]1OC(=O)[C@]2(C)C(=O)[C@@H]1C
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-QKOFGJBMSA-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 (1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-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 (1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-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 (1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione (CID 44559542) is (1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-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 (1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-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 (1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione is C[C@H]1[C@@H](O)[C@@H](C)[C@@]2(O[C@@H]1C)[C@@H](C)[C@H]1OC(=O)[C@]2(C)C(=O)[C@@H]1C.
What is the InChIKey of (1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-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-QKOFGJBMSA-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 (1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione?
(1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-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 (1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-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 44559542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).