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

C25H42O8 — CID 145181491

IUPACethane;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
SMILESC=C(C)CCCCC(=O)C[C@@]1(C)OC2C(O)C3OC(CC(=O)OC)CCC3OC2C1O.CC
InChIInChI=1S/C23H36O8.C2H6/c1-13(2)7-5-6-8-14(24)12-23(3)22(27)21-20(31-23)18(26)19-16(30-21)10-9-15(29-19)11-17(25)28-4;1-2/h15-16,18-22,26-27H,1,5-12H2,2-4H3;1-2H3/t15?,16?,18?,19?,20?,21?,22?,23-;/m1./s1
InChIKeyGSDISMQFMDFLNF-LUQTUBEXSA-N
MW470.60 g/mol
LogP2.87
Rot. Bonds9

About 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

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 (PubChem CID 145181491) has the molecular formula C25H42O8 and a molecular weight of 470.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID145181491
Molecular FormulaC25H42O8
Molecular Weight470.60 g/mol
Exact Mass470.29
IUPAC Nameethane;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
SMILESC=C(C)CCCCC(=O)C[C@@]1(C)OC2C(O)C3OC(CC(=O)OC)CCC3OC2C1O.CC
InChIInChI=1S/C23H36O8.C2H6/c1-13(2)7-5-6-8-14(24)12-23(3)22(27)21-20(31-23)18(26)19-16(30-21)10-9-15(29-19)11-17(25)28-4;1-2/h15-16,18-22,26-27H,1,5-12H2,2-4H3;1-2H3/t15?,16?,18?,19?,20?,21?,22?,23-;/m1./s1
InChIKeyGSDISMQFMDFLNF-LUQTUBEXSA-N
XLogP2.87
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 145181492
ethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 145181452
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
methyl 2-[(1S,2S,6S,7R,9S)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 152875909
methyl 6-methylhept-6-enoate
CID 12590016
methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1S)-1-hydroxyprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 24879813
methyl 2-[(2S,3S,4R,4aR,6R,8aS)-3,4-dihydroxy-2-[(E,1S)-1-hydroxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate;methyl 2-[(2R,3S,4R,4aR,6R,8aS)-2-[(E,2S)-4-iodobut-3-en-2-yl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 163445128
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
CID 138659458
methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-chloro-1-hydroxy-9-iodo-4-oxodec-9-en-2-ynyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 122389542
methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 167058962
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
CID 143150654
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
CID 11547584

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)CCCCC(=O)C[C@@]1(C)OC2C(O)C3OC(CC(=O)OC)CCC3OC2C1O.CC.
What is the InChIKey of 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?
The InChIKey is GSDISMQFMDFLNF-LUQTUBEXSA-N. The full InChI is InChI=1S/C23H36O8.C2H6/c1-13(2)7-5-6-8-14(24)12-23(3)22(27)21-20(31-23)18(26)19-16(30-21)10-9-15(29-19)11-17(25)28-4;1-2/h15-16,18-22,26-27H,1,5-12H2,2-4H3;1-2H3/t15?,16?,18?,19?,20?,21?,22?,23-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 470.60 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145181491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).