[14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate

C34H44O11 — CID 162853682

IUPAC[14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC(OC(C)=O)C2(C)COC3C4OC5CC(C6=CC(O)OC6=O)C(C)=C5C4(C)C(CC(=O)OC)C1(C)C32
InChIInChI=1S/C34H44O11/c1-9-15(2)30(38)44-23-13-22(42-17(4)35)32(5)14-41-27-28(32)33(23,6)21(12-24(36)40-8)34(7)26-16(3)18(10-20(26)43-29(27)34)19-11-25(37)45-31(19)39/h9,11,18,20-23,25,27-29,37H,10,12-14H2,1-8H3
InChIKeyFVEVYGNIVRCALL-UHFFFAOYSA-N
MW628.72 g/mol
LogP3.33
Rot. Bonds6

About [14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate

[14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate (PubChem CID 162853682) has the molecular formula C34H44O11 and a molecular weight of 628.72 g/mol. Its IUPAC name is [14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate
PubChem CID162853682
Molecular FormulaC34H44O11
Molecular Weight628.72 g/mol
Exact Mass628.29
IUPAC Name[14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC(OC(C)=O)C2(C)COC3C4OC5CC(C6=CC(O)OC6=O)C(C)=C5C4(C)C(CC(=O)OC)C1(C)C32
InChIInChI=1S/C34H44O11/c1-9-15(2)30(38)44-23-13-22(42-17(4)35)32(5)14-41-27-28(32)33(23,6)21(12-24(36)40-8)34(7)26-16(3)18(10-20(26)43-29(27)34)19-11-25(37)45-31(19)39/h9,11,18,20-23,25,27-29,37H,10,12-14H2,1-8H3
InChIKeyFVEVYGNIVRCALL-UHFFFAOYSA-N
XLogP3.33
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,2S,4R,6R,9R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate
CID 162911150
[(1R,2S,4R,9R,10R,11R,12S,14R,15R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-(oxolan-3-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate;ethane
CID 144683082
[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-14-(2,2,2-trideuterioacetyl)oxy-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
CID 169446247
[14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-3-phenylprop-2-enoate
CID 14164407
methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate
CID 162922534
[(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate
CID 11513101
methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-12-(1-hydroxy-3-methylbutoxy)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate
CID 86279071
[(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate
CID 50987564
[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15S,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-16-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
CID 102296881
[17,19-diacetyloxy-1,9,11,16-tetramethyl-4-oxo-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate
CID 163108151
[(1R,2S,4R,9R,10R,11R,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate
CID 71312543
[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate
CID 91886694

Frequently Asked Questions

What is the IUPAC name of [14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate?
The IUPAC name of [14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate (CID 162853682) is [14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate?
The canonical SMILES for [14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C)COC3C4OC5CC(C6=CC(O)OC6=O)C(C)=C5C4(C)C(CC(=O)OC)C1(C)C32.
What is the InChIKey of [14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate?
The InChIKey is FVEVYGNIVRCALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O11/c1-9-15(2)30(38)44-23-13-22(42-17(4)35)32(5)14-41-27-28(32)33(23,6)21(12-24(36)40-8)34(7)26-16(3)18(10-20(26)43-29(27)34)19-11-25(37)45-31(19)39/h9,11,18,20-23,25,27-29,37H,10,12-14H2,1-8H3.
What are the key properties of [14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate?
[14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate has a molecular weight of 628.72 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162853682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).