(5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one

C13H18O4 — CID 53355433

IUPAC(5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one
SMILESO=C1CCC2C[C@H](O)[C@@H]3CCC4(OCCO4)C123
InChIInChI=1S/C13H18O4/c14-10-7-8-1-2-11(15)13(8)9(10)3-4-12(13)16-5-6-17-12/h8-10,14H,1-7H2/t8?,9-,10-,13?/m0/s1
InChIKeyPCJDZUHKFRZHNT-XWDDTNKTSA-N
MW238.28 g/mol
LogP0.87
Rot. Bonds

About (5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one

(5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one (PubChem CID 53355433) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one.

Molecular Properties

Compound Name(5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one
PubChem CID53355433
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one
SMILESO=C1CCC2C[C@H](O)[C@@H]3CCC4(OCCO4)C123
InChIInChI=1S/C13H18O4/c14-10-7-8-1-2-11(15)13(8)9(10)3-4-12(13)16-5-6-17-12/h8-10,14H,1-7H2/t8?,9-,10-,13?/m0/s1
InChIKeyPCJDZUHKFRZHNT-XWDDTNKTSA-N
XLogP0.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-fluorooctan-1-one
CID 56634178
[(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate
CID 102046095
(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
CID 12783071
(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
CID 13245530
(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
CID 18637360
1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methyloctan-1-one
CID 56611236
1-[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-4-methylnonan-1-one
CID 56611251
1-[(1'R,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-8-hydroxyoctan-3-one
CID 70535302
(1'S,2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
CID 88735390
(3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
CID 88780528
2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
CID 3738184
(1'R,2'R)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
CID 13245529

Frequently Asked Questions

What is the IUPAC name of (5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one?
The IUPAC name of (5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one (CID 53355433) is (5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one.
What is the SMILES notation for (5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one?
The canonical SMILES for (5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one is O=C1CCC2C[C@H](O)[C@@H]3CCC4(OCCO4)C123.
What is the InChIKey of (5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one?
The InChIKey is PCJDZUHKFRZHNT-XWDDTNKTSA-N. The full InChI is InChI=1S/C13H18O4/c14-10-7-8-1-2-11(15)13(8)9(10)3-4-12(13)16-5-6-17-12/h8-10,14H,1-7H2/t8?,9-,10-,13?/m0/s1.
What are the key properties of (5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one?
(5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one has a molecular weight of 238.28 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5'S,7'S,8'R)-7'-hydroxyspiro[1,3-dioxolane-2,11'-tricyclo[6.3.0.01,5]undecane]-2'-one is sourced from PubChem (CID 53355433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).