methyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate

C13H20O7 — CID 11694920

IUPACmethyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
SMILESCOC(=O)[C@@]1(CO)C[C@H]2OC[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C13H20O7/c1-12(2)18-8-5-17-7-4-13(6-14,11(15)16-3)20-9(7)10(8)19-12/h7-10,14H,4-6H2,1-3H3/t7-,8+,9+,10+,13+/m1/s1
InChIKeyIHIJKZZCDITAJS-VQAIZDJRSA-N
MW288.30 g/mol
LogP-0.40
Rot. Bonds2

About methyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate

methyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate (PubChem CID 11694920) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
PubChem CID11694920
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Namemethyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
SMILESCOC(=O)[C@@]1(CO)C[C@H]2OC[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C13H20O7/c1-12(2)18-8-5-17-7-4-13(6-14,11(15)16-3)20-9(7)10(8)19-12/h7-10,14H,4-6H2,1-3H3/t7-,8+,9+,10+,13+/m1/s1
InChIKeyIHIJKZZCDITAJS-VQAIZDJRSA-N
XLogP-0.40
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate with MolForge

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Related Compounds

methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 175959014
methyl (3aS,4S,6R,6aS)-4-amino-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 10925164
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743
methyl (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 102229442
(3aR,4S,6R,7aR)-6-methoxy-6-methoxycarbonyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
CID 10968231
(3aS,7R)-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 59047968
methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132
(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134854494
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 7577064
methyl 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
CID 12719564
[(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate
CID 100975903

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The IUPAC name of methyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate (CID 11694920) is methyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate.
What is the SMILES notation for methyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The canonical SMILES for methyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate is COC(=O)[C@@]1(CO)C[C@H]2OC[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1.
What is the InChIKey of methyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
The InChIKey is IHIJKZZCDITAJS-VQAIZDJRSA-N. The full InChI is InChI=1S/C13H20O7/c1-12(2)18-8-5-17-7-4-13(6-14,11(15)16-3)20-9(7)10(8)19-12/h7-10,14H,4-6H2,1-3H3/t7-,8+,9+,10+,13+/m1/s1.
What are the key properties of methyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate?
methyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate has a molecular weight of 288.30 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate is sourced from PubChem (CID 11694920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).