methyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate

C27H32O9 — CID 162884206

IUPACmethyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate
SMILESCOC(=O)CC1C2(C)CC3(O)C4C(OC56CC(=O)OC(c7ccoc7)C5(C)CCC(C13C)C46O)C2=O
InChIInChI=1S/C27H32O9/c1-22-12-25(31)19-18(20(22)30)36-26-10-17(29)35-21(13-6-8-34-11-13)23(26,2)7-5-14(27(19,26)32)24(25,3)15(22)9-16(28)33-4/h6,8,11,14-15,18-19,21,31-32H,5,7,9-10,12H2,1-4H3
InChIKeyPXRXLWABTZZHDT-UHFFFAOYSA-N
MW500.54 g/mol
LogP2.09
Rot. Bonds3

About methyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate

methyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate (PubChem CID 162884206) has the molecular formula C27H32O9 and a molecular weight of 500.54 g/mol. Its IUPAC name is methyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate
PubChem CID162884206
Molecular FormulaC27H32O9
Molecular Weight500.54 g/mol
Exact Mass500.20
IUPAC Namemethyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate
SMILESCOC(=O)CC1C2(C)CC3(O)C4C(OC56CC(=O)OC(c7ccoc7)C5(C)CCC(C13C)C46O)C2=O
InChIInChI=1S/C27H32O9/c1-22-12-25(31)19-18(20(22)30)36-26-10-17(29)35-21(13-6-8-34-11-13)23(26,2)7-5-14(27(19,26)32)24(25,3)15(22)9-16(28)33-4/h6,8,11,14-15,18-19,21,31-32H,5,7,9-10,12H2,1-4H3
InChIKeyPXRXLWABTZZHDT-UHFFFAOYSA-N
XLogP2.09
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1R,3S,4S,7S,8R,12R,16R,17S,18S)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate
CID 129316653
methyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate
CID 129316629
methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate
CID 139192380
methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate
CID 56776303
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
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
[(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-[(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,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
[(2R,4S,5R,9R,10R,13R,14R,15S,16R,18R,19R)-9-(furan-3-yl)-18-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16-trimethyl-7-oxo-3,8-dioxahexacyclo[14.2.1.02,4.04,13.05,10.014,18]nonadecan-19-yl] 2-methylprop-2-enoate
CID 57333558
methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate
CID 163099337
methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate
CID 78158068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate?
The IUPAC name of methyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate (CID 162884206) is methyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate.
What is the SMILES notation for methyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate?
The canonical SMILES for methyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate is COC(=O)CC1C2(C)CC3(O)C4C(OC56CC(=O)OC(c7ccoc7)C5(C)CCC(C13C)C46O)C2=O.
What is the InChIKey of methyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate?
The InChIKey is PXRXLWABTZZHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O9/c1-22-12-25(31)19-18(20(22)30)36-26-10-17(29)35-21(13-6-8-34-11-13)23(26,2)7-5-14(27(19,26)32)24(25,3)15(22)9-16(28)33-4/h6,8,11,14-15,18-19,21,31-32H,5,7,9-10,12H2,1-4H3.
What are the key properties of methyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate?
methyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate has a molecular weight of 500.54 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate is sourced from PubChem (CID 162884206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).