methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate

C20H30O7 — CID 23281224

IUPACmethyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate
SMILESCCCCC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1O[C@@H](CC(=O)OC)CC[C@@H]1O[C@H]4[C@@H]3O2
InChIInChI=1S/C20H30O7/c1-3-4-5-8-20-10-13-16(26-20)17-18(25-13)19(27-20)15-12(24-17)7-6-11(23-15)9-14(21)22-2/h11-13,15-19H,3-10H2,1-2H3/t11-,12+,13-,15+,16-,17+,18-,19+,20+/m1/s1
InChIKeyRYEDUVMYXOGGJC-PVBCVEJASA-N
MW382.45 g/mol
LogP2.10
Rot. Bonds6

About methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate

methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate (PubChem CID 23281224) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate
PubChem CID23281224
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Namemethyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate
SMILESCCCCC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1O[C@@H](CC(=O)OC)CC[C@@H]1O[C@H]4[C@@H]3O2
InChIInChI=1S/C20H30O7/c1-3-4-5-8-20-10-13-16(26-20)17-18(25-13)19(27-20)15-12(24-17)7-6-11(23-15)9-14(21)22-2/h11-13,15-19H,3-10H2,1-2H3/t11-,12+,13-,15+,16-,17+,18-,19+,20+/m1/s1
InChIKeyRYEDUVMYXOGGJC-PVBCVEJASA-N
XLogP2.10
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate with MolForge

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Related Compounds

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methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
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methyl 2-[(1S,6R,7S)-7-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
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methyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
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methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
CID 157377235
ethane;methyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
CID 145181491
methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate
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methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
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CID 44537548
methyl 3-methyl-3-pentyloxirane-2-carboxylate
CID 80558710
methyl 2-[(3R,7S,8R,10S,13R)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]acetate
CID 135242645

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate?
The IUPAC name of methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate (CID 23281224) is methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate is CCCCC[C@@]12C[C@H]3O[C@H]4[C@@H](O1)[C@H]1O[C@@H](CC(=O)OC)CC[C@@H]1O[C@H]4[C@@H]3O2.
What is the InChIKey of methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate?
The InChIKey is RYEDUVMYXOGGJC-PVBCVEJASA-N. The full InChI is InChI=1S/C20H30O7/c1-3-4-5-8-20-10-13-16(26-20)17-18(25-13)19(27-20)15-12(24-17)7-6-11(23-15)9-14(21)22-2/h11-13,15-19H,3-10H2,1-2H3/t11-,12+,13-,15+,16-,17+,18-,19+,20+/m1/s1.
What are the key properties of methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate?
methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate has a molecular weight of 382.45 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,4R,7S,9R,10R,12S,14R,16R)-12-pentyl-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate is sourced from PubChem (CID 23281224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).