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

C27H32O6 — CID 6708754

IUPACmethyl 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
SMILESCOC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4C=CO[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIInChI=1S/C27H32O6/c1-25(2)20(13-21(28)31-5)27(4)19-6-9-26(3)18(16(19)12-17(22(25)29)23(27)30)8-11-33-24(26)15-7-10-32-14-15/h7-8,10-11,14,17,19-20,24H,6,9,12-13H2,1-5H3/t17-,19?,20-,24-,26+,27+/m0/s1
InChIKeyJIMBTOKMNHFRCN-ZLZONFQWSA-N
MW452.55 g/mol
LogP4.96
Rot. Bonds3

About 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

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 (PubChem CID 6708754) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID6708754
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Namemethyl 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
SMILESCOC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4C=CO[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIInChI=1S/C27H32O6/c1-25(2)20(13-21(28)31-5)27(4)19-6-9-26(3)18(16(19)12-17(22(25)29)23(27)30)8-11-33-24(26)15-7-10-32-14-15/h7-8,10-11,14,17,19-20,24H,6,9,12-13H2,1-5H3/t17-,19?,20-,24-,26+,27+/m0/s1
InChIKeyJIMBTOKMNHFRCN-ZLZONFQWSA-N
XLogP4.96
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[(1S,5R,6R,11S,13S,16S)-6-(furan-3-yl)-11-hydroxy-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-16-yl]acetate
CID 6708567
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,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
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-[(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
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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4C=CO[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O.
What is the InChIKey of 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?
The InChIKey is JIMBTOKMNHFRCN-ZLZONFQWSA-N. The full InChI is InChI=1S/C27H32O6/c1-25(2)20(13-21(28)31-5)27(4)19-6-9-26(3)18(16(19)12-17(22(25)29)23(27)30)8-11-33-24(26)15-7-10-32-14-15/h7-8,10-11,14,17,19-20,24H,6,9,12-13H2,1-5H3/t17-,19?,20-,24-,26+,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.55 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6708754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).