methyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate

C25H40O8 — CID 137402133

IUPACmethyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate
SMILESC=C1[C@H](C)C[C@H](CCC(=O)OC)O[C@@H]1C[C@@H]1O[C@H]2C[C@H]3OC(C)(C)OC[C@H]3O[C@H]2[C@H](C)[C@H]1O
InChIInChI=1S/C25H40O8/c1-13-9-16(7-8-22(26)28-6)30-17(14(13)2)10-19-23(27)15(3)24-20(31-19)11-18-21(32-24)12-29-25(4,5)33-18/h13,15-21,23-24,27H,2,7-12H2,1,3-6H3/t13-,15-,16+,17-,18-,19+,20+,21-,23-,24+/m1/s1
InChIKeyJWOXJBFVKWQIMV-ISYFPQRVSA-N
MW468.59 g/mol
LogP2.75
Rot. Bonds5

About methyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate

methyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate (PubChem CID 137402133) has the molecular formula C25H40O8 and a molecular weight of 468.59 g/mol. Its IUPAC name is methyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate
PubChem CID137402133
Molecular FormulaC25H40O8
Molecular Weight468.59 g/mol
Exact Mass468.27
IUPAC Namemethyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate
SMILESC=C1[C@H](C)C[C@H](CCC(=O)OC)O[C@@H]1C[C@@H]1O[C@H]2C[C@H]3OC(C)(C)OC[C@H]3O[C@H]2[C@H](C)[C@H]1O
InChIInChI=1S/C25H40O8/c1-13-9-16(7-8-22(26)28-6)30-17(14(13)2)10-19-23(27)15(3)24-20(31-19)11-18-21(32-24)12-29-25(4,5)33-18/h13,15-21,23-24,27H,2,7-12H2,1,3-6H3/t13-,15-,16+,17-,18-,19+,20+,21-,23-,24+/m1/s1
InChIKeyJWOXJBFVKWQIMV-ISYFPQRVSA-N
XLogP2.75
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate with MolForge

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Related Compounds

2-[(2S,4R,7S,9R,12S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one
CID 158885902
3-[(6R)-6-[(13-hydroxy-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)methyl]-4,5-dimethylideneoxan-2-yl]propanal
CID 167263598
[6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate
CID 161283620
3-[(2S,4R,6S)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal
CID 130359020
methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14S,16S)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate
CID 44537548
methyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate
CID 122203504
2-[(1S,2S,4R,7S,9R,10R,12S,14S,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]ethanol
CID 23229421
(E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one
CID 158200300
methyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate
CID 122664766
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethyl]amino]acetate
CID 132839018
chloro-[[(2S,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3,5-dimethyloxan-2-yl]methyl]mercury
CID 11202419
[5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,4,7-trimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol;[(2R)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,4,7-trimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 161149758

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate (CID 137402133) is methyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate is C=C1[C@H](C)C[C@H](CCC(=O)OC)O[C@@H]1C[C@@H]1O[C@H]2C[C@H]3OC(C)(C)OC[C@H]3O[C@H]2[C@H](C)[C@H]1O.
What is the InChIKey of methyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate?
The InChIKey is JWOXJBFVKWQIMV-ISYFPQRVSA-N. The full InChI is InChI=1S/C25H40O8/c1-13-9-16(7-8-22(26)28-6)30-17(14(13)2)10-19-23(27)15(3)24-20(31-19)11-18-21(32-24)12-29-25(4,5)33-18/h13,15-21,23-24,27H,2,7-12H2,1,3-6H3/t13-,15-,16+,17-,18-,19+,20+,21-,23-,24+/m1/s1.
What are the key properties of methyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate?
methyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate has a molecular weight of 468.59 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate is sourced from PubChem (CID 137402133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).