dimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate

C14H22O11 — CID 139090076

IUPACdimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate
SMILESCOC(=O)[C@@]1(O)[C@H](C)O[C@H]2O[C@@H]3[C@@H](O[C@@H](C)[C@]3(O)C(=O)OC)O[C@H]21.O
InChIInChI=1S/C14H20O10.H2O/c1-5-13(17,11(15)19-3)7-9(21-5)24-8-10(23-7)22-6(2)14(8,18)12(16)20-4;/h5-10,17-18H,1-4H3;1H2/t5-,6-,7+,8+,9-,10-,13+,14+;/m0./s1
InChIKeyMIFBLNBXJZKIAN-XBFNUXNQSA-N
MW366.32 g/mol
LogP-2.76
Rot. Bonds2

About dimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate

dimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate (PubChem CID 139090076) has the molecular formula C14H22O11 and a molecular weight of 366.32 g/mol. Its IUPAC name is dimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate.

Molecular Properties

Compound Namedimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate
PubChem CID139090076
Molecular FormulaC14H22O11
Molecular Weight366.32 g/mol
Exact Mass366.12
IUPAC Namedimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate
SMILESCOC(=O)[C@@]1(O)[C@H](C)O[C@H]2O[C@@H]3[C@@H](O[C@@H](C)[C@]3(O)C(=O)OC)O[C@H]21.O
InChIInChI=1S/C14H20O10.H2O/c1-5-13(17,11(15)19-3)7-9(21-5)24-8-10(23-7)22-6(2)14(8,18)12(16)20-4;/h5-10,17-18H,1-4H3;1H2/t5-,6-,7+,8+,9-,10-,13+,14+;/m0./s1
InChIKeyMIFBLNBXJZKIAN-XBFNUXNQSA-N
XLogP-2.76
TPSA161.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 5-2.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze dimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Dimethyl-3,4-O-isopropylidene-L-arabinono lactone
CID 101477402
2,5-Di-t-butyl-3a-(1-hydroxyethyl)-7a-methyldihydro[1,3]dioxolo[4,5-d][1,3]dioxin-7-one
CID 560142
2,2,5,5-Tetramethyldihydro-1,3,4,6,8-pentaoxacyclopenta[a]indene-3a-carboxylic acid
CID 621121
Methyl 3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate
CID 10900122
methyl (2R,3R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate
CID 11053169
methyl (2S,3S)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate
CID 11053170
methyl (2S,3R,5S)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate
CID 12041865
methyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate
CID 58630827
methyl (3R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate
CID 59916409
[2-[4-(1-Hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate
CID 159543231
(3aR,5S,6R,6aR)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid
CID 11499516
(3aS,5S,6R,6aS)-6-hydroxy-2,2,5-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid
CID 11557585

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate?
The IUPAC name of dimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate (CID 139090076) is dimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate.
What is the SMILES notation for dimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate?
The canonical SMILES for dimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate is COC(=O)[C@@]1(O)[C@H](C)O[C@H]2O[C@@H]3[C@@H](O[C@@H](C)[C@]3(O)C(=O)OC)O[C@H]21.O.
What is the InChIKey of dimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate?
The InChIKey is MIFBLNBXJZKIAN-XBFNUXNQSA-N. The full InChI is InChI=1S/C14H20O10.H2O/c1-5-13(17,11(15)19-3)7-9(21-5)24-8-10(23-7)22-6(2)14(8,18)12(16)20-4;/h5-10,17-18H,1-4H3;1H2/t5-,6-,7+,8+,9-,10-,13+,14+;/m0./s1.
What are the key properties of dimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate?
dimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate has a molecular weight of 366.32 g/mol, XLogP of -2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3S,5S,6R,7S,9S,11S,12R)-6,12-dihydroxy-5,11-dimethyl-2,4,8,10-tetraoxatricyclo[7.3.0.03,7]dodecane-6,12-dicarboxylate;hydrate is sourced from PubChem (CID 139090076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).