[15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate

C32H44O8 — CID 138465771

IUPAC[15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate
SMILESCOC(=O)CC1C(C)(Cc2ccoc2)CCC23OC4(C)OC12CC1(OC(=O)C(C)C)CC2(C)CC1(O4)C3(C)C2C
InChIInChI=1S/C32H44O8/c1-19(2)24(34)37-29-16-26(5)17-32(29)27(6,20(26)3)31-11-10-25(4,14-21-9-12-36-15-21)22(13-23(33)35-8)30(31,18-29)38-28(7,39-31)40-32/h9,12,15,19-20,22H,10-11,13-14,16-18H2,1-8H3
InChIKeyRTHQZCXRRVGCKG-UHFFFAOYSA-N
MW556.70 g/mol
LogP5.57
Rot. Bonds6

About [15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate

[15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate (PubChem CID 138465771) has the molecular formula C32H44O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is [15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate
PubChem CID138465771
Molecular FormulaC32H44O8
Molecular Weight556.70 g/mol
Exact Mass556.30
IUPAC Name[15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate
SMILESCOC(=O)CC1C(C)(Cc2ccoc2)CCC23OC4(C)OC12CC1(OC(=O)C(C)C)CC2(C)CC1(O4)C3(C)C2C
InChIInChI=1S/C32H44O8/c1-19(2)24(34)37-29-16-26(5)17-32(29)27(6,20(26)3)31-11-10-25(4,14-21-9-12-36-15-21)22(13-23(33)35-8)30(31,18-29)38-28(7,39-31)40-32/h9,12,15,19-20,22H,10-11,13-14,16-18H2,1-8H3
InChIKeyRTHQZCXRRVGCKG-UHFFFAOYSA-N
XLogP5.57
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate with MolForge

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Related Compounds

2-[4-(furan-3-ylmethyl)-15-hydroxy-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetic acid
CID 138465730
methyl 2-[(6Z)-4-[acetyloxy(furan-3-yl)methyl]-6-(1-hydroxy-2-methylpropylidene)-15-methoxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
CID 138465611
[4-(furan-3-carbonyl)-18-(2-methoxy-2-oxoethyl)-4,12,17,19-tetramethyl-15-(2-methylpropanoyloxy)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-16-yl] 2-methylpropanoate;methyl 2-[4-(furan-3-carbonyl)-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
CID 160700780
[(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-[15,16-diacetyloxy-4-[acetyloxy(furan-3-yl)methyl]-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
CID 25143081
methyl 2-[15-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-4,12,17,19-tetramethyl-6-(2-methylbutanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
CID 138465880
[(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate
CID 163055270
[(1R,6S,7R,9R,10R,15R,16S,19S,20S)-18-acetyloxy-6-(furan-3-yl)-9,19,20-trimethoxy-3-(1-methoxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate
CID 6708570
methyl 2-[2-formyloxy-15-[furan-3-yl(prop-1-en-2-yloxy)methyl]-16-hexan-3-yl-3,5,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-6-yl]acetate
CID 138465879
methyl 2-[7-[1-(2-aminoacetyl)oxy-1-(furan-3-yl)-2-methylpropan-2-yl]-12-ethyl-2,18-dihydroxy-10,13,15-trimethyl-5-oxo-4,9,11,17-tetraoxahexacyclo[8.6.1.12,15.01,13.03,8.08,12]octadecan-14-yl]acetate
CID 71045030
methyl 2-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
CID 74395493
methyl 2-[1-(furan-3-ylmethylamino)cyclobutyl]acetate
CID 115924214

Frequently Asked Questions

What is the IUPAC name of [15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate?
The IUPAC name of [15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate (CID 138465771) is [15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate?
The canonical SMILES for [15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate is COC(=O)CC1C(C)(Cc2ccoc2)CCC23OC4(C)OC12CC1(OC(=O)C(C)C)CC2(C)CC1(O4)C3(C)C2C.
What is the InChIKey of [15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate?
The InChIKey is RTHQZCXRRVGCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O8/c1-19(2)24(34)37-29-16-26(5)17-32(29)27(6,20(26)3)31-11-10-25(4,14-21-9-12-36-15-21)22(13-23(33)35-8)30(31,18-29)38-28(7,39-31)40-32/h9,12,15,19-20,22H,10-11,13-14,16-18H2,1-8H3.
What are the key properties of [15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate?
[15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate has a molecular weight of 556.70 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [15-(furan-3-ylmethyl)-16-(2-methoxy-2-oxoethyl)-5,6,7,10,15-pentamethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 138465771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).