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

C16H26O7 — CID 10496651

IUPACethyl 3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
SMILESCCOC(=O)CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H26O7/c1-6-18-10(17)8-7-9-11-12(21-15(2,3)20-11)13-14(19-9)23-16(4,5)22-13/h9,11-14H,6-8H2,1-5H3/t9-,11+,12+,13-,14-/m1/s1
InChIKeyQLNWSBXAWBHSKI-FYGCWZCISA-N
MW330.38 g/mol
LogP1.73
Rot. Bonds4

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

ethyl 3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate (PubChem CID 10496651) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
PubChem CID10496651
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Nameethyl 3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
SMILESCCOC(=O)CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H26O7/c1-6-18-10(17)8-7-9-11-12(21-15(2,3)20-11)13-14(19-9)23-16(4,5)22-13/h9,11-14H,6-8H2,1-5H3/t9-,11+,12+,13-,14-/m1/s1
InChIKeyQLNWSBXAWBHSKI-FYGCWZCISA-N
XLogP1.73
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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(3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 10849780
(5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
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ethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 10936913
(3aS,6R,7aS)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 11427905
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]acetaldehyde
CID 11821742
(5S)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
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1,4,7,11-Tetraoxadispiro[4.0.46.45]tetradecan-8-one
CID 23584582
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CID 72723841

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate?
The IUPAC name of ethyl 3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate (CID 10496651) is ethyl 3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate.
What is the SMILES notation for ethyl 3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate?
The canonical SMILES for ethyl 3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate is CCOC(=O)CC[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 ethyl 3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate?
The InChIKey is QLNWSBXAWBHSKI-FYGCWZCISA-N. The full InChI is InChI=1S/C16H26O7/c1-6-18-10(17)8-7-9-11-12(21-15(2,3)20-11)13-14(19-9)23-16(4,5)22-13/h9,11-14H,6-8H2,1-5H3/t9-,11+,12+,13-,14-/m1/s1.
What are the key properties of ethyl 3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate?
ethyl 3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate has a molecular weight of 330.38 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate is sourced from PubChem (CID 10496651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).