[16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate

C35H44O10 — CID 163034010

IUPAC[16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate
SMILESCOC(=O)C(OC(C)=O)C1C(C)(C)C(OC(=O)C(C)=C(C)C)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O
InChIInChI=1S/C35H44O10/c1-17(2)18(3)31(39)45-30-22-14-21-23(10-12-34(7)24(21)15-25(37)44-29(34)20-11-13-42-16-20)35(8,28(22)38)27(33(30,5)6)26(32(40)41-9)43-19(4)36/h11,13,16,22-23,26-27,29-30H,10,12,14-15H2,1-9H3
InChIKeyAYEZTOKCHWMCDA-UHFFFAOYSA-N
MW624.73 g/mol
LogP5.60
Rot. Bonds6

About [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate

[16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate (PubChem CID 163034010) has the molecular formula C35H44O10 and a molecular weight of 624.73 g/mol. Its IUPAC name is [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name[16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate
PubChem CID163034010
Molecular FormulaC35H44O10
Molecular Weight624.73 g/mol
Exact Mass624.29
IUPAC Name[16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate
SMILESCOC(=O)C(OC(C)=O)C1C(C)(C)C(OC(=O)C(C)=C(C)C)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O
InChIInChI=1S/C35H44O10/c1-17(2)18(3)31(39)45-30-22-14-21-23(10-12-34(7)24(21)15-25(37)44-29(34)20-11-13-42-16-20)35(8,28(22)38)27(33(30,5)6)26(32(40)41-9)43-19(4)36/h11,13,16,22-23,26-27,29-30H,10,12,14-15H2,1-9H3
InChIKeyAYEZTOKCHWMCDA-UHFFFAOYSA-N
XLogP5.60
TPSA135.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate with MolForge

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Related Compounds

[(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate
CID 162961743
[(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-[(1R)-1-hydroxy-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] (Z)-2-methylbut-2-enoate
CID 163186673
methyl 2-acetyloxy-2-[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 74319111
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
[(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate
CID 98050241
methyl 2-acetyloxy-2-[14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-2(11)-en-16-yl]acetate
CID 162873060
[(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
[(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
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-[(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

Frequently Asked Questions

What is the IUPAC name of [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate?
The IUPAC name of [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate (CID 163034010) is [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate.
What is the SMILES notation for [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate?
The canonical SMILES for [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate is COC(=O)C(OC(C)=O)C1C(C)(C)C(OC(=O)C(C)=C(C)C)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O.
What is the InChIKey of [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate?
The InChIKey is AYEZTOKCHWMCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O10/c1-17(2)18(3)31(39)45-30-22-14-21-23(10-12-34(7)24(21)15-25(37)44-29(34)20-11-13-42-16-20)35(8,28(22)38)27(33(30,5)6)26(32(40)41-9)43-19(4)36/h11,13,16,22-23,26-27,29-30H,10,12,14-15H2,1-9H3.
What are the key properties of [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate?
[16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate has a molecular weight of 624.73 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 163034010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).