[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

C34H42O12 — CID 72783834

IUPAC[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
SMILESCC=C(C)C(=O)OC1C(C)(C)C(C(OC(C)=O)C(=O)OC)C2(C)C(=O)C1(O)C1OC13C1CC(=O)OC(c4ccoc4)C1(C)CCC23
InChIInChI=1S/C34H42O12/c1-9-16(2)25(37)45-28-30(4,5)23(22(26(38)41-8)43-17(3)35)32(7)19-10-12-31(6)20(34(19)29(46-34)33(28,40)27(32)39)14-21(36)44-24(31)18-11-13-42-15-18/h9,11,13,15,19-20,22-24,28-29,40H,10,12,14H2,1-8H3
InChIKeyCYIZQHWSHNNMLB-UHFFFAOYSA-N
MW642.70 g/mol
LogP3.40
Rot. Bonds6

About [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

[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 (PubChem CID 72783834) has the molecular formula C34H42O12 and a molecular weight of 642.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID72783834
Molecular FormulaC34H42O12
Molecular Weight642.70 g/mol
Exact Mass642.27
IUPAC Name[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
SMILESCC=C(C)C(=O)OC1C(C)(C)C(C(OC(C)=O)C(=O)OC)C2(C)C(=O)C1(O)C1OC13C1CC(=O)OC(c4ccoc4)C1(C)CCC23
InChIInChI=1S/C34H42O12/c1-9-16(2)25(37)45-28-30(4,5)23(22(26(38)41-8)43-17(3)35)32(7)19-10-12-31(6)20(34(19)29(46-34)33(28,40)27(32)39)14-21(36)44-24(31)18-11-13-42-15-18/h9,11,13,15,19-20,22-24,28-29,40H,10,12,14H2,1-8H3
InChIKeyCYIZQHWSHNNMLB-UHFFFAOYSA-N
XLogP3.40
TPSA168.17 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[(1S,2R,4S,5S,9R,10R,13R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-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 162909379
[(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
[(1S,2R,4S,5R,9R,10R,13S,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-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] propanoate
CID 95224372
[(1R,5R,6R,13R,16S)-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate
CID 162949087
[(1S,2R,4S,5R,9R,10R,13R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-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] (E)-but-2-enoate
CID 73346324
[(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
[(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
[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
[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
[(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
[(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate
CID 98050241
[(1R,2S,5R,6R,10S,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-[(1R)-1-hydroxy-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-methylbut-2-enoate
CID 163080649

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC=C(C)C(=O)OC1C(C)(C)C(C(OC(C)=O)C(=O)OC)C2(C)C(=O)C1(O)C1OC13C1CC(=O)OC(c4ccoc4)C1(C)CCC23.
What is the InChIKey of [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?
The InChIKey is CYIZQHWSHNNMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O12/c1-9-16(2)25(37)45-28-30(4,5)23(22(26(38)41-8)43-17(3)35)32(7)19-10-12-31(6)20(34(19)29(46-34)33(28,40)27(32)39)14-21(36)44-24(31)18-11-13-42-15-18/h9,11,13,15,19-20,22-24,28-29,40H,10,12,14H2,1-8H3.
What are the key properties of [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?
[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 has a molecular weight of 642.70 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 72783834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).