methyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate

C26H34O10 — CID 177385761

IUPACmethyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate
SMILESCOCO[C@H]1C2OC(=O)[C@H](COC)[C@@]3(C)C[C@@H]4O[C@]4(C)[C@@]([C@H](OCc4ccccc4)C(=O)OC)(O2)[C@@H]13
InChIInChI=1S/C26H34O10/c1-24-11-17-25(2,35-17)26(20(22(28)31-5)32-12-15-9-7-6-8-10-15)19(24)18(33-14-30-4)23(36-26)34-21(27)16(24)13-29-3/h6-10,16-20,23H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,23?,24+,25-,26+/m0/s1
InChIKeyLTEJAHRABVKNTI-XUFRLYKRSA-N
MW506.55 g/mol
LogP1.83
Rot. Bonds10

About methyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate

methyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate (PubChem CID 177385761) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is methyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate
PubChem CID177385761
Molecular FormulaC26H34O10
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Namemethyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate
SMILESCOCO[C@H]1C2OC(=O)[C@H](COC)[C@@]3(C)C[C@@H]4O[C@]4(C)[C@@]([C@H](OCc4ccccc4)C(=O)OC)(O2)[C@@H]13
InChIInChI=1S/C26H34O10/c1-24-11-17-25(2,35-17)26(20(22(28)31-5)32-12-15-9-7-6-8-10-15)19(24)18(33-14-30-4)23(36-26)34-21(27)16(24)13-29-3/h6-10,16-20,23H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,23?,24+,25-,26+/m0/s1
InChIKeyLTEJAHRABVKNTI-XUFRLYKRSA-N
XLogP1.83
TPSA111.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate with MolForge

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Related Compounds

methyl (2S)-2-hydroxy-2-[(2R,3S,4R)-5-oxo-3,4-bis(phenylmethoxy)oxolan-2-yl]acetate
CID 102573561
benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10843419
benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10747304
benzyl 2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]acetate
CID 154722542
(2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one
CID 134945806
2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 135013218
(3S,5S)-3-(methoxymethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 10858400
benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10532516
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-hydroxy-2-phenylmethoxypropanoate
CID 12965597

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate?
The IUPAC name of methyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate (CID 177385761) is methyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate.
What is the SMILES notation for methyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate?
The canonical SMILES for methyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate is COCO[C@H]1C2OC(=O)[C@H](COC)[C@@]3(C)C[C@@H]4O[C@]4(C)[C@@]([C@H](OCc4ccccc4)C(=O)OC)(O2)[C@@H]13.
What is the InChIKey of methyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate?
The InChIKey is LTEJAHRABVKNTI-XUFRLYKRSA-N. The full InChI is InChI=1S/C26H34O10/c1-24-11-17-25(2,35-17)26(20(22(28)31-5)32-12-15-9-7-6-8-10-15)19(24)18(33-14-30-4)23(36-26)34-21(27)16(24)13-29-3/h6-10,16-20,23H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,23?,24+,25-,26+/m0/s1.
What are the key properties of methyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate?
methyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate has a molecular weight of 506.55 g/mol, XLogP of 1.83, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate is sourced from PubChem (CID 177385761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).