methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate

C27H36O7 — CID 163051873

IUPACmethyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
SMILESCOC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@H]2CC3=C4C[C@@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O
InChIInChI=1S/C27H36O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,21-22,24,29-30H,6,8,10-12H2,1-5H3/t16-,17-,19+,21+,22+,24+,26-,27-/m1/s1
InChIKeyCNSUXOYAIZBGRY-PUWSUCFKSA-N
MW472.58 g/mol
LogP3.95
Rot. Bonds3

About methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate

methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate (PubChem CID 163051873) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
PubChem CID163051873
Molecular FormulaC27H36O7
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Namemethyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
SMILESCOC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@H]2CC3=C4C[C@@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O
InChIInChI=1S/C27H36O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,21-22,24,29-30H,6,8,10-12H2,1-5H3/t16-,17-,19+,21+,22+,24+,26-,27-/m1/s1
InChIKeyCNSUXOYAIZBGRY-PUWSUCFKSA-N
XLogP3.95
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate with MolForge

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Related Compounds

methyl 2-[(5R,6R,13S,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 6857747
methyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 14379395
methyl 2-[(1S,2S,5S,6S,13R,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 162913835
methyl 2-[(1R,5R,6R,14S,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 25055005
methyl 2-[(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 23258999
methyl 2-[(1R,5R,6R,14R,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 133053842
methyl 2-[(5R,6R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 23308296
[(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate
CID 6857741
[(1R,2S,5R,6S,13R,14S,16R)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (2S)-2-methylbutanoate
CID 162972935
methyl 2-[(1S,2S,5S,6R,13R,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 162991936
methyl 2-[(1R,5R,6R,13S,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-14,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-8,10-dien-16-yl]acetate
CID 6708754
methyl 2-[(1S,2S,5S,6S,10R,11S,13R,14R,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadecan-16-yl]acetate
CID 163025598

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate?
The IUPAC name of methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate (CID 163051873) is methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate is COC(=O)C[C@H]1C(C)(C)[C@@H](O)[C@H]2CC3=C4C[C@@H](O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O.
What is the InChIKey of methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate?
The InChIKey is CNSUXOYAIZBGRY-PUWSUCFKSA-N. The full InChI is InChI=1S/C27H36O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,21-22,24,29-30H,6,8,10-12H2,1-5H3/t16-,17-,19+,21+,22+,24+,26-,27-/m1/s1.
What are the key properties of methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate?
methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate has a molecular weight of 472.58 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,5R,6R,8S,13R,14S,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate is sourced from PubChem (CID 163051873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).