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

C27H32O8 — CID 6708567

IUPACmethyl 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
SMILESCOC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIInChI=1S/C27H32O8/c1-24(2)17(10-19(28)33-5)26(4)16-6-8-25(3)18(27(16,32)12-15(21(24)30)22(26)31)11-20(29)35-23(25)14-7-9-34-13-14/h7,9,11,13,15-17,23,32H,6,8,10,12H2,1-5H3/t15-,16?,17-,23-,25+,26+,27-/m0/s1
InChIKeyLBCMMCVJWBRFPN-FVTYNRSXSA-N
MW484.55 g/mol
LogP3.33
Rot. Bonds3

About 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

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 (PubChem CID 6708567) has the molecular formula C27H32O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID6708567
Molecular FormulaC27H32O8
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Namemethyl 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
SMILESCOC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIInChI=1S/C27H32O8/c1-24(2)17(10-19(28)33-5)26(4)16-6-8-25(3)18(27(16,32)12-15(21(24)30)22(26)31)11-20(29)35-23(25)14-7-9-34-13-14/h7,9,11,13,15-17,23,32H,6,8,10,12H2,1-5H3/t15-,16?,17-,23-,25+,26+,27-/m0/s1
InChIKeyLBCMMCVJWBRFPN-FVTYNRSXSA-N
XLogP3.33
TPSA120.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl 2-[(1S,5R,6R,11S,16R)-14-chloro-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadec-9-en-16-yl]acetate
CID 6708564
2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid
CID 163171536
2-[(1R,2S,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid
CID 163171535
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,6R,7R,11S,15R,16R,18R)-14,18-diacetyloxy-6-(furan-3-yl)-16-hydroxy-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-12-yl]acetate
CID 6708633
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
[6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylbutanoate
CID 73226707
[(1R,6S,7S,10S,11S,12R,14R,15R,16S,18S)-14-acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] (Z)-2-methylbut-2-enoate
CID 162934963
[18-acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate
CID 73241694
[(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate
CID 163187951
[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-9-en-14-yl] 2-methylbut-2-enoate
CID 74321970
methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate
CID 163031015

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O.
What is the InChIKey of 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?
The InChIKey is LBCMMCVJWBRFPN-FVTYNRSXSA-N. The full InChI is InChI=1S/C27H32O8/c1-24(2)17(10-19(28)33-5)26(4)16-6-8-25(3)18(27(16,32)12-15(21(24)30)22(26)31)11-20(29)35-23(25)14-7-9-34-13-14/h7,9,11,13,15-17,23,32H,6,8,10,12H2,1-5H3/t15-,16?,17-,23-,25+,26+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 484.55 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6708567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).