(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione

C17H24O9 — CID 57342062

IUPAC(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
SMILESCOCO[C@H]1C(=O)O[C@@H]2C[C@]13[C@H](C)C[C@@H](O)[C@]3(O)[C@]1(COC1=O)[C@@]2(C)O
InChIInChI=1S/C17H24O9/c1-8-4-9(18)17(22)15(8)5-10(26-12(19)11(15)25-7-23-3)14(2,21)16(17)6-24-13(16)20/h8-11,18,21-22H,4-7H2,1-3H3/t8-,9-,10-,11+,14+,15+,16+,17-/m1/s1
InChIKeyGYWQRILWORLVPZ-KPPGPJPXSA-N
MW372.37 g/mol
LogP-1.28
Rot. Bonds3

About (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione

(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione (PubChem CID 57342062) has the molecular formula C17H24O9 and a molecular weight of 372.37 g/mol. Its IUPAC name is (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione.

Molecular Properties

Compound Name(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
PubChem CID57342062
Molecular FormulaC17H24O9
Molecular Weight372.37 g/mol
Exact Mass372.14
IUPAC Name(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
SMILESCOCO[C@H]1C(=O)O[C@@H]2C[C@]13[C@H](C)C[C@@H](O)[C@]3(O)[C@]1(COC1=O)[C@@]2(C)O
InChIInChI=1S/C17H24O9/c1-8-4-9(18)17(22)15(8)5-10(26-12(19)11(15)25-7-23-3)14(2,21)16(17)6-24-13(16)20/h8-11,18,21-22H,4-7H2,1-3H3/t8-,9-,10-,11+,14+,15+,16+,17-/m1/s1
InChIKeyGYWQRILWORLVPZ-KPPGPJPXSA-N
XLogP-1.28
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione with MolForge

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Related Compounds

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CID 44542226
methyl (1S,2S,3S,5R,6R,7R,8R,11R)-3,5,7,11-tetrahydroxy-2-methyl-2',10-dioxospiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-7-carboxylate
CID 25243169
(2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one
CID 134945806
(1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 11174466
5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
CID 15600080
[(1R,2R,4S,5R,6R,7R,8R)-4,5,7-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate
CID 102166404
(1S,3S,4R,5R,6R)-3-(methoxymethoxy)-5,6,8,8-tetramethyl-7,9-dioxatricyclo[4.4.0.01,4]decan-10-one
CID 101093481
(1R,3R,4S,6S)-3-(methoxymethoxy)-4,6,8,8-tetramethyl-7,9-dioxatricyclo[4.4.0.01,4]decan-10-one
CID 10778450
(3R,4R)-3-hydroxy-3,4-dimethyloxolan-2-one
CID 97303838
(3S,4S)-3,4-dihydroxy-3-methyloxolan-2-one
CID 10997077
(1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 177397625
[(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate
CID 10716199

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione?
The IUPAC name of (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione (CID 57342062) is (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione.
What is the SMILES notation for (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione?
The canonical SMILES for (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione is COCO[C@H]1C(=O)O[C@@H]2C[C@]13[C@H](C)C[C@@H](O)[C@]3(O)[C@]1(COC1=O)[C@@]2(C)O.
What is the InChIKey of (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione?
The InChIKey is GYWQRILWORLVPZ-KPPGPJPXSA-N. The full InChI is InChI=1S/C17H24O9/c1-8-4-9(18)17(22)15(8)5-10(26-12(19)11(15)25-7-23-3)14(2,21)16(17)6-24-13(16)20/h8-11,18,21-22H,4-7H2,1-3H3/t8-,9-,10-,11+,14+,15+,16+,17-/m1/s1.
What are the key properties of (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione?
(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione has a molecular weight of 372.37 g/mol, XLogP of -1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione is sourced from PubChem (CID 57342062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).