methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate

C22H26O8 — CID 138659458

IUPACmethyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate
SMILESCOC(=O)CC1CC[C@@H]2O[C@H]3C(=O)C4(CCOCc5ccccc5)O[C@@H]([C@H]2O1)[C@@H]3O4
InChIInChI=1S/C22H26O8/c1-25-16(23)11-14-7-8-15-17(27-14)18-19-20(28-15)21(24)22(29-18,30-19)9-10-26-12-13-5-3-2-4-6-13/h2-6,14-15,17-20H,7-12H2,1H3/t14?,15-,17-,18-,19-,20+,22?/m0/s1
InChIKeyIZIXWLSZUWGVAH-NSOUVESTSA-N
MW418.44 g/mol
LogP1.53
Rot. Bonds7

About methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate

methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate (PubChem CID 138659458) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate
PubChem CID138659458
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Namemethyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate
SMILESCOC(=O)CC1CC[C@@H]2O[C@H]3C(=O)C4(CCOCc5ccccc5)O[C@@H]([C@H]2O1)[C@@H]3O4
InChIInChI=1S/C22H26O8/c1-25-16(23)11-14-7-8-15-17(27-14)18-19-20(28-15)21(24)22(29-18,30-19)9-10-26-12-13-5-3-2-4-6-13/h2-6,14-15,17-20H,7-12H2,1H3/t14?,15-,17-,18-,19-,20+,22?/m0/s1
InChIKeyIZIXWLSZUWGVAH-NSOUVESTSA-N
XLogP1.53
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate?
The IUPAC name of methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate (CID 138659458) is methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate is COC(=O)CC1CC[C@@H]2O[C@H]3C(=O)C4(CCOCc5ccccc5)O[C@@H]([C@H]2O1)[C@@H]3O4.
What is the InChIKey of methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate?
The InChIKey is IZIXWLSZUWGVAH-NSOUVESTSA-N. The full InChI is InChI=1S/C22H26O8/c1-25-16(23)11-14-7-8-15-17(27-14)18-19-20(28-15)21(24)22(29-18,30-19)9-10-26-12-13-5-3-2-4-6-13/h2-6,14-15,17-20H,7-12H2,1H3/t14?,15-,17-,18-,19-,20+,22?/m0/s1.
What are the key properties of methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate?
methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate has a molecular weight of 418.44 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate is sourced from PubChem (CID 138659458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).