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

C16H20O10 — CID 25243169

IUPACmethyl (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
SMILESCOC(=O)[C@]1(O)[C@H]2C[C@]3([C@H](C)[C@@H](O)C[C@]3(O)[C@]13COC3=O)[C@@H](O)C(=O)O2
InChIInChI=1S/C16H20O10/c1-6-7(17)3-15(22)13(6)4-8(26-10(19)9(13)18)16(23,12(21)24-2)14(15)5-25-11(14)20/h6-9,17-18,22-23H,3-5H2,1-2H3/t6-,7+,8-,9+,13+,14-,15-,16-/m1/s1
InChIKeyKKTVZPCHFKMXRN-FOFYPWIUSA-N
MW372.33 g/mol
LogP-2.76
Rot. Bonds1

About 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

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 (PubChem CID 25243169) has the molecular formula C16H20O10 and a molecular weight of 372.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID25243169
Molecular FormulaC16H20O10
Molecular Weight372.33 g/mol
Exact Mass372.11
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(O)[C@H]2C[C@]3([C@H](C)[C@@H](O)C[C@]3(O)[C@]13COC3=O)[C@@H](O)C(=O)O2
InChIInChI=1S/C16H20O10/c1-6-7(17)3-15(22)13(6)4-8(26-10(19)9(13)18)16(23,12(21)24-2)14(15)5-25-11(14)20/h6-9,17-18,22-23H,3-5H2,1-2H3/t6-,7+,8-,9+,13+,14-,15-,16-/m1/s1
InChIKeyKKTVZPCHFKMXRN-FOFYPWIUSA-N
XLogP-2.76
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 5-2.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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CID 162998638
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CID 163186509
(1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
CID 162850580
[(1S,2R,5R,6S,7S,8S,11S)-5,7,11-trihydroxy-7-(methoxymethyl)-2,6-dimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl butanoate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(O)[C@H]2C[C@]3([C@H](C)[C@@H](O)C[C@]3(O)[C@]13COC3=O)[C@@H](O)C(=O)O2.
What is the InChIKey of 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?
The InChIKey is KKTVZPCHFKMXRN-FOFYPWIUSA-N. The full InChI is InChI=1S/C16H20O10/c1-6-7(17)3-15(22)13(6)4-8(26-10(19)9(13)18)16(23,12(21)24-2)14(15)5-25-11(14)20/h6-9,17-18,22-23H,3-5H2,1-2H3/t6-,7+,8-,9+,13+,14-,15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 372.33 g/mol, XLogP of -2.76, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25243169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).