[13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate

C32H42O9 — CID 163082722

IUPAC[13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C2C(=O)C(C)(C3CCC4(C)C(c5ccoc5)OC(=O)CC45OC2C35)C(CC(=O)OC)C1(C)C
InChIInChI=1S/C32H42O9/c1-8-16(2)28(36)40-27-22-24-23-18(31(6,25(22)35)19(29(27,3)4)13-20(33)37-7)9-11-30(5)26(17-10-12-38-15-17)39-21(34)14-32(23,30)41-24/h10,12,15-16,18-19,22-24,26-27H,8-9,11,13-14H2,1-7H3
InChIKeyGATJRIJKJISTAG-UHFFFAOYSA-N
MW570.68 g/mol
LogP4.82
Rot. Bonds6

About [13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate

[13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate (PubChem CID 163082722) has the molecular formula C32H42O9 and a molecular weight of 570.68 g/mol. Its IUPAC name is [13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate
PubChem CID163082722
Molecular FormulaC32H42O9
Molecular Weight570.68 g/mol
Exact Mass570.28
IUPAC Name[13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C2C(=O)C(C)(C3CCC4(C)C(c5ccoc5)OC(=O)CC45OC2C35)C(CC(=O)OC)C1(C)C
InChIInChI=1S/C32H42O9/c1-8-16(2)28(36)40-27-22-24-23-18(31(6,25(22)35)19(29(27,3)4)13-20(33)37-7)9-11-30(5)26(17-10-12-38-15-17)39-21(34)14-32(23,30)41-24/h10,12,15-16,18-19,22-24,26-27H,8-9,11,13-14H2,1-7H3
InChIKeyGATJRIJKJISTAG-UHFFFAOYSA-N
XLogP4.82
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate with MolForge

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Related Compounds

[9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylbutanoate
CID 74070867
methyl 2-[7-(furan-3-yl)-3-hydroxy-8,12,14,14-tetramethyl-5,18-dioxo-6,16-dioxapentacyclo[10.4.2.02,11.03,8.015,17]octadecan-13-yl]acetate
CID 163011016
[(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
[(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
[(14R)-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-11-en-14-yl] 2-methylbutanoate
CID 5315919
[9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate
CID 163107159
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
[(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-methylbutanoate
CID 134816073
[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,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate
CID 162929740
[(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-18-yl] (2R)-2-methylbutanoate
CID 162858686
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

Frequently Asked Questions

What is the IUPAC name of [13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate?
The IUPAC name of [13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate (CID 163082722) is [13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate.
What is the SMILES notation for [13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate?
The canonical SMILES for [13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate is CCC(C)C(=O)OC1C2C(=O)C(C)(C3CCC4(C)C(c5ccoc5)OC(=O)CC45OC2C35)C(CC(=O)OC)C1(C)C.
What is the InChIKey of [13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate?
The InChIKey is GATJRIJKJISTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O9/c1-8-16(2)28(36)40-27-22-24-23-18(31(6,25(22)35)19(29(27,3)4)13-20(33)37-7)9-11-30(5)26(17-10-12-38-15-17)39-21(34)14-32(23,30)41-24/h10,12,15-16,18-19,22-24,26-27H,8-9,11,13-14H2,1-7H3.
What are the key properties of [13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate?
[13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate has a molecular weight of 570.68 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-15,18-dioxo-2,14-dioxapentacyclo[7.7.1.14,8.01,12.03,17]octadecan-5-yl] 2-methylbutanoate is sourced from PubChem (CID 163082722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).