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

C27H34O8 — CID 163011016

IUPACmethyl 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
SMILESCOC(=O)CC1C(C)(C)C2OC3C2C(=O)C1(C)C1CCC2(C)C(c4ccoc4)OC(=O)CC2(O)C31
InChIInChI=1S/C27H34O8/c1-24(2)15(10-16(28)32-5)26(4)14-6-8-25(3)22(13-7-9-33-12-13)34-17(29)11-27(25,31)19(14)20-18(21(26)30)23(24)35-20/h7,9,12,14-15,18-20,22-23,31H,6,8,10-11H2,1-5H3
InChIKeyGZYBZGFGYJNASN-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.22
Rot. Bonds3

About 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

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 (PubChem CID 163011016) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID163011016
Molecular FormulaC27H34O8
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Namemethyl 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
SMILESCOC(=O)CC1C(C)(C)C2OC3C2C(=O)C1(C)C1CCC2(C)C(c4ccoc4)OC(=O)CC2(O)C31
InChIInChI=1S/C27H34O8/c1-24(2)15(10-16(28)32-5)26(4)14-6-8-25(3)22(13-7-9-33-12-13)34-17(29)11-27(25,31)19(14)20-18(21(26)30)23(24)35-20/h7,9,12,14-15,18-20,22-23,31H,6,8,10-11H2,1-5H3
InChIKeyGZYBZGFGYJNASN-UHFFFAOYSA-N
XLogP3.22
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

[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
[(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,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
[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-[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
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-[(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
[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-[(1S,2S,5S,6S,13R,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 162913835
methyl 2-[(1R,5R,6R,14S,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 25055005
methyl 2-[(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 23258999
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC1C(C)(C)C2OC3C2C(=O)C1(C)C1CCC2(C)C(c4ccoc4)OC(=O)CC2(O)C31.
What is the InChIKey of 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?
The InChIKey is GZYBZGFGYJNASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O8/c1-24(2)15(10-16(28)32-5)26(4)14-6-8-25(3)22(13-7-9-33-12-13)34-17(29)11-27(25,31)19(14)20-18(21(26)30)23(24)35-20/h7,9,12,14-15,18-20,22-23,31H,6,8,10-11H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 486.56 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163011016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).