methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate

C31H40O10 — CID 162999881

IUPACmethyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
SMILESC=C1C23CC(=O)OC(c4ccoc4)C2(C)CCC1(OC(C)=O)C1(C)C(CC(OC(C)=O)C(C)(C)C1CC(=O)OC)O3
InChIInChI=1S/C31H40O10/c1-17-30(40-19(3)33)11-10-28(6)26(20-9-12-37-16-20)39-25(35)15-31(17,28)41-23-14-22(38-18(2)32)27(4,5)21(29(23,30)7)13-24(34)36-8/h9,12,16,21-23,26H,1,10-11,13-15H2,2-8H3
InChIKeyGKLYCNACONTFTG-UHFFFAOYSA-N
MW572.65 g/mol
LogP4.61
Rot. Bonds5

About methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate

methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate (PubChem CID 162999881) has the molecular formula C31H40O10 and a molecular weight of 572.65 g/mol. Its IUPAC name is methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
PubChem CID162999881
Molecular FormulaC31H40O10
Molecular Weight572.65 g/mol
Exact Mass572.26
IUPAC Namemethyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
SMILESC=C1C23CC(=O)OC(c4ccoc4)C2(C)CCC1(OC(C)=O)C1(C)C(CC(OC(C)=O)C(C)(C)C1CC(=O)OC)O3
InChIInChI=1S/C31H40O10/c1-17-30(40-19(3)33)11-10-28(6)26(20-9-12-37-16-20)39-25(35)15-31(17,28)41-23-14-22(38-18(2)32)27(4,5)21(29(23,30)7)13-24(34)36-8/h9,12,16,21-23,26H,1,10-11,13-15H2,2-8H3
InChIKeyGKLYCNACONTFTG-UHFFFAOYSA-N
XLogP4.61
TPSA127.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 54.61
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'}

Analyze methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1R,3S,5R,7S,8R,12S,13S)-5,10-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate
CID 102382759
methyl 2-[(1R,3R,4R,5S,7S,8R,9S,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 16742797
methyl 2-[(1R,3R,4R,5S,7S,8R,9R,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 102079722
methyl 2-[(1R,3R,4R,5S,7S,8R,9R,10R,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9,10-dihydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 101473541
methyl 2-[(1S,3S,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 59707374
methyl 2-[(1R,3R,7S,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 162865781
methyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate
CID 24882296
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
[(1S,2R,5S,6S,10S,12S,13R,14R,15R,17S)-13-acetyloxy-6-(furan-3-yl)-17-(2-methoxy-2-oxoethyl)-1,5,16,16-tetramethyl-8,18-dioxo-7,11-dioxapentacyclo[12.3.1.02,12.05,10.010,12]octadecan-15-yl] 2-methylpropanoate
CID 102274582
methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 163002256
methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
CID 16681018
methyl 2-[(1S,3S,8R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate
CID 59707372

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate?
The IUPAC name of methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate (CID 162999881) is methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate.
What is the SMILES notation for methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate?
The canonical SMILES for methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate is C=C1C23CC(=O)OC(c4ccoc4)C2(C)CCC1(OC(C)=O)C1(C)C(CC(OC(C)=O)C(C)(C)C1CC(=O)OC)O3.
What is the InChIKey of methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate?
The InChIKey is GKLYCNACONTFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O10/c1-17-30(40-19(3)33)11-10-28(6)26(20-9-12-37-16-20)39-25(35)15-31(17,28)41-23-14-22(38-18(2)32)27(4,5)21(29(23,30)7)13-24(34)36-8/h9,12,16,21-23,26H,1,10-11,13-15H2,2-8H3.
What are the key properties of methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate?
methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate has a molecular weight of 572.65 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate is sourced from PubChem (CID 162999881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).