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

C27H31ClO7 — CID 6708564

IUPACmethyl 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
SMILESCOC(=O)C[C@H]1C(C)(C)C2(Cl)O[C@@]34CC2C(=O)[C@]1(C)C3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1
InChIInChI=1S/C27H31ClO7/c1-23(2)17(10-19(29)32-5)25(4)16-6-8-24(3)18(11-20(30)34-22(24)14-7-9-33-13-14)26(16)12-15(21(25)31)27(23,28)35-26/h7,9,11,13,15-17,22H,6,8,10,12H2,1-5H3/t15?,16?,17-,22-,24+,25+,26-,27?/m0/s1
InChIKeyFVXYCYOANPHZHB-ZSWFMMJVSA-N
MW502.99 g/mol
LogP4.74
Rot. Bonds3

About 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

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 (PubChem CID 6708564) has the molecular formula C27H31ClO7 and a molecular weight of 502.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID6708564
Molecular FormulaC27H31ClO7
Molecular Weight502.99 g/mol
Exact Mass502.18
IUPAC Namemethyl 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
SMILESCOC(=O)C[C@H]1C(C)(C)C2(Cl)O[C@@]34CC2C(=O)[C@]1(C)C3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1
InChIInChI=1S/C27H31ClO7/c1-23(2)17(10-19(29)32-5)25(4)16-6-8-24(3)18(11-20(30)34-22(24)14-7-9-33-13-14)26(16)12-15(21(25)31)27(23,28)35-26/h7,9,11,13,15-17,22H,6,8,10,12H2,1-5H3/t15?,16?,17-,22-,24+,25+,26-,27?/m0/s1
InChIKeyFVXYCYOANPHZHB-ZSWFMMJVSA-N
XLogP4.74
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.99
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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
[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
[(1R,2R,5R,6R,13S,14R,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]heptadeca-9,11-dien-14-yl] 2-methylprop-2-enoate
CID 163106414
[(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-12-ethyl-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate
CID 162903336
[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 (2S)-2-[(1S,2R,5R,6R,11S,12S,14S,15R,17S,18S)-6-(furan-3-yl)-11,14,17-trihydroxy-1,5,15-trimethyl-8,13-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.012,17]octadec-9-en-18-yl]-2-hydroxyacetate
CID 10744440
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
[(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylpropanoate
CID 44613546
[(1R,4bR,10aS,12aR)-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 59226785

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H]1C(C)(C)C2(Cl)O[C@@]34CC2C(=O)[C@]1(C)C3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1.
What is the InChIKey of 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?
The InChIKey is FVXYCYOANPHZHB-ZSWFMMJVSA-N. The full InChI is InChI=1S/C27H31ClO7/c1-23(2)17(10-19(29)32-5)25(4)16-6-8-24(3)18(11-20(30)34-22(24)14-7-9-33-13-14)26(16)12-15(21(25)31)27(23,28)35-26/h7,9,11,13,15-17,22H,6,8,10,12H2,1-5H3/t15?,16?,17-,22-,24+,25+,26-,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 502.99 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6708564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).