(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate

C27H36O12 — CID 59620983

IUPAC(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate
SMILESCOCC(C)(COC(=O)OCC(=O)c1ccccc1)C(=O)OCC1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C27H36O12/c1-25(2)36-19-18(35-22-21(20(19)37-25)38-26(3,4)39-22)13-32-23(29)27(5,14-31-6)15-34-24(30)33-12-17(28)16-10-8-7-9-11-16/h7-11,18-22H,12-15H2,1-6H3
InChIKeyVDSPDVLKCVNFRD-UHFFFAOYSA-N
MW552.57 g/mol
LogP2.61
Rot. Bonds10

About (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate

(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate (PubChem CID 59620983) has the molecular formula C27H36O12 and a molecular weight of 552.57 g/mol. Its IUPAC name is (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate.

Molecular Properties

Compound Name(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate
PubChem CID59620983
Molecular FormulaC27H36O12
Molecular Weight552.57 g/mol
Exact Mass552.22
IUPAC Name(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate
SMILESCOCC(C)(COC(=O)OCC(=O)c1ccccc1)C(=O)OCC1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C27H36O12/c1-25(2)36-19-18(35-22-21(20(19)37-25)38-26(3,4)39-22)13-32-23(29)27(5,14-31-6)15-34-24(30)33-12-17(28)16-10-8-7-9-11-16/h7-11,18-22H,12-15H2,1-6H3
InChIKeyVDSPDVLKCVNFRD-UHFFFAOYSA-N
XLogP2.61
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate
CID 59620985
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)-5-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 102521828
N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide
CID 18804201
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661
Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate
CID 102054460
CID 52937390
CID 52937390
[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10527313
(1R,2R,6S,8S,9R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11896203

Frequently Asked Questions

What is the IUPAC name of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate?
The IUPAC name of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate (CID 59620983) is (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate.
What is the SMILES notation for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate?
The canonical SMILES for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate is COCC(C)(COC(=O)OCC(=O)c1ccccc1)C(=O)OCC1OC2OC(C)(C)OC2C2OC(C)(C)OC12.
What is the InChIKey of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate?
The InChIKey is VDSPDVLKCVNFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O12/c1-25(2)36-19-18(35-22-21(20(19)37-25)38-26(3,4)39-22)13-32-23(29)27(5,14-31-6)15-34-24(30)33-12-17(28)16-10-8-7-9-11-16/h7-11,18-22H,12-15H2,1-6H3.
What are the key properties of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate?
(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate has a molecular weight of 552.57 g/mol, XLogP of 2.61, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate is sourced from PubChem (CID 59620983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).