methyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate

C15H24O9S — CID 11760682

IUPACmethyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H24O9S/c1-14(2)21-10-8(6-25(17,18)7-9(16)19-5)20-13-12(11(10)22-14)23-15(3,4)24-13/h8,10-13H,6-7H2,1-5H3/t8-,10+,11+,12-,13-/m1/s1
InChIKeyQJUSZHVFQWWXDC-UUWLPUTASA-N
MW380.42 g/mol
LogP-0.03
Rot. Bonds4

About methyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate

methyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate (PubChem CID 11760682) has the molecular formula C15H24O9S and a molecular weight of 380.42 g/mol. Its IUPAC name is methyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate
PubChem CID11760682
Molecular FormulaC15H24O9S
Molecular Weight380.42 g/mol
Exact Mass380.11
IUPAC Namemethyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H24O9S/c1-14(2)21-10-8(6-25(17,18)7-9(16)19-5)20-13-12(11(10)22-14)23-15(3,4)24-13/h8,10-13H,6-7H2,1-5H3/t8-,10+,11+,12-,13-/m1/s1
InChIKeyQJUSZHVFQWWXDC-UUWLPUTASA-N
XLogP-0.03
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate with MolForge

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Related Compounds

[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 23266556
(7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate
CID 74039305
[(2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-(methylsulfinylmethyl)oxan-3-yl] acetate
CID 101602946
[(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 134878552
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-propylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134927930
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-methylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134927931
1,2,3,4-Tetra-O-Acetyl-6-Deoxy-6-Methanesulfonyl-beta-D-Glucopyranose
CID 54392295
S-[[(2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] ethanethioate
CID 59721127
[(2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate
CID 69997924
S-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] ethanethioate
CID 87695511
S-[[(2R,6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] ethanethioate
CID 89270996
4,11-Dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 171753796

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate?
The IUPAC name of methyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate (CID 11760682) is methyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate.
What is the SMILES notation for methyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate?
The canonical SMILES for methyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate is COC(=O)CS(=O)(=O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate?
The InChIKey is QJUSZHVFQWWXDC-UUWLPUTASA-N. The full InChI is InChI=1S/C15H24O9S/c1-14(2)21-10-8(6-25(17,18)7-9(16)19-5)20-13-12(11(10)22-14)23-15(3,4)24-13/h8,10-13H,6-7H2,1-5H3/t8-,10+,11+,12-,13-/m1/s1.
What are the key properties of methyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate?
methyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate has a molecular weight of 380.42 g/mol, XLogP of -0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfonyl]acetate is sourced from PubChem (CID 11760682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).