[15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate

C33H42O11 — CID 14587339

IUPAC[15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate
SMILESCOC(=O)C(OC(C)=O)C1C(C)(C)C(OC(=O)C(C)C)C2C(=O)C1(C)C1CCC3(C)C(c4ccoc4)OC(=O)CC3C13OC23
InChIInChI=1S/C33H42O11/c1-15(2)28(37)43-26-21-24(36)32(7,23(30(26,4)5)22(29(38)39-8)41-16(3)34)18-9-11-31(6)19(33(18)27(21)44-33)13-20(35)42-25(31)17-10-12-40-14-17/h10,12,14-15,18-19,21-23,25-27H,9,11,13H2,1-8H3
InChIKeyQYPFXVUHMQMXKU-UHFFFAOYSA-N
MW614.69 g/mol
LogP3.97
Rot. Bonds6

About [15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate

[15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate (PubChem CID 14587339) has the molecular formula C33H42O11 and a molecular weight of 614.69 g/mol. Its IUPAC name is [15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate
PubChem CID14587339
Molecular FormulaC33H42O11
Molecular Weight614.69 g/mol
Exact Mass614.27
IUPAC Name[15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate
SMILESCOC(=O)C(OC(C)=O)C1C(C)(C)C(OC(=O)C(C)C)C2C(=O)C1(C)C1CCC3(C)C(c4ccoc4)OC(=O)CC3C13OC23
InChIInChI=1S/C33H42O11/c1-15(2)28(37)43-26-21-24(36)32(7,23(30(26,4)5)22(29(38)39-8)41-16(3)34)18-9-11-31(6)19(33(18)27(21)44-33)13-20(35)42-25(31)17-10-12-40-14-17/h10,12,14-15,18-19,21-23,25-27H,9,11,13H2,1-8H3
InChIKeyQYPFXVUHMQMXKU-UHFFFAOYSA-N
XLogP3.97
TPSA147.94 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(1S,2R,4S,5S,9R,10R,13R,14R,15R,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] (E)-2-methylbut-2-enoate
CID 163190663
[(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-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 102056053
[15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-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 14587336
[(1S,5S,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-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-methylpropanoate
CID 101420811
[(2R,4S,9R,10R,14R,17R)-9-(furan-3-yl)-15-(1-hydroxy-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] (E)-2-methylbut-2-enoate
CID 101409811
[(1S,2R,4S,5R,9R,10R,13R,14S,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-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] (Z)-2-methylbut-2-enoate
CID 163187349
[(1R,2S,5R,6R,10S,13S,14R,16S)-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate
CID 163107684
[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
[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
[15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylbut-2-enoate
CID 72783834
methyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate
CID 163112241
[16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylprop-2-enoate
CID 163113279

Frequently Asked Questions

What is the IUPAC name of [15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate?
The IUPAC name of [15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate (CID 14587339) is [15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate.
What is the SMILES notation for [15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate?
The canonical SMILES for [15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate is COC(=O)C(OC(C)=O)C1C(C)(C)C(OC(=O)C(C)C)C2C(=O)C1(C)C1CCC3(C)C(c4ccoc4)OC(=O)CC3C13OC23.
What is the InChIKey of [15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate?
The InChIKey is QYPFXVUHMQMXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O11/c1-15(2)28(37)43-26-21-24(36)32(7,23(30(26,4)5)22(29(38)39-8)41-16(3)34)18-9-11-31(6)19(33(18)27(21)44-33)13-20(35)42-25(31)17-10-12-40-14-17/h10,12,14-15,18-19,21-23,25-27H,9,11,13H2,1-8H3.
What are the key properties of [15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate?
[15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate has a molecular weight of 614.69 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate is sourced from PubChem (CID 14587339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).