(2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol

C51H74O8 — CID 11366361

IUPAC(2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol
SMILESC=C(C[C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)CO)[C@@H]1C)[C@@H]1O[C@@H](c2c(C)cc(C)cc2C)O[C@@H]([C@@H](C)[C@H](OCc2ccc(OC)cc2)[C@@H](C)[C@H](C)OCc2ccccc2)[C@H]1C
InChIInChI=1S/C51H74O8/c1-30-24-31(2)44(32(3)25-30)50-56-45(33(4)26-34(5)46-38(9)47(35(6)27-52)59-51(12,13)58-46)37(8)49(57-50)39(10)48(55-29-42-20-22-43(53-14)23-21-42)36(7)40(11)54-28-41-18-16-15-17-19-41/h15-25,34-40,45-50,52H,4,26-29H2,1-3,5-14H3/t34-,35-,36-,37-,38+,39-,40-,45-,46-,47+,48+,49+,50+/m0/s1
InChIKeyLLNGFEOZTQIFQX-NZJIZGJESA-N
MW815.15 g/mol
LogP10.87
Rot. Bonds18

About (2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol

(2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol (PubChem CID 11366361) has the molecular formula C51H74O8 and a molecular weight of 815.15 g/mol. Its IUPAC name is (2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol
PubChem CID11366361
Molecular FormulaC51H74O8
Molecular Weight815.15 g/mol
Exact Mass814.54
IUPAC Name(2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol
SMILESC=C(C[C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)CO)[C@@H]1C)[C@@H]1O[C@@H](c2c(C)cc(C)cc2C)O[C@@H]([C@@H](C)[C@H](OCc2ccc(OC)cc2)[C@@H](C)[C@H](C)OCc2ccccc2)[C@H]1C
InChIInChI=1S/C51H74O8/c1-30-24-31(2)44(32(3)25-30)50-56-45(33(4)26-34(5)46-38(9)47(35(6)27-52)59-51(12,13)58-46)37(8)49(57-50)39(10)48(55-29-42-20-22-43(53-14)23-21-42)36(7)40(11)54-28-41-18-16-15-17-19-41/h15-25,34-40,45-50,52H,4,26-29H2,1-3,5-14H3/t34-,35-,36-,37-,38+,39-,40-,45-,46-,47+,48+,49+,50+/m0/s1
InChIKeyLLNGFEOZTQIFQX-NZJIZGJESA-N
XLogP10.87
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.15
LogP ≤ 510.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol with MolForge

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Related Compounds

(2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 177497267
(2S)-2-[(4S,5S,6R)-6-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-ol
CID 11315402
(2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 11502718
(3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one
CID 102109955
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol
CID 54327458
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
(4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol
CID 102094772
2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol
CID 72976602
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanol
CID 10892681
(2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane
CID 101373124
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
(3aR,5R,6S,6aR)-5-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11813327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol (CID 11366361) is (2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol is C=C(C[C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)CO)[C@@H]1C)[C@@H]1O[C@@H](c2c(C)cc(C)cc2C)O[C@@H]([C@@H](C)[C@H](OCc2ccc(OC)cc2)[C@@H](C)[C@H](C)OCc2ccccc2)[C@H]1C.
What is the InChIKey of (2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol?
The InChIKey is LLNGFEOZTQIFQX-NZJIZGJESA-N. The full InChI is InChI=1S/C51H74O8/c1-30-24-31(2)44(32(3)25-30)50-56-45(33(4)26-34(5)46-38(9)47(35(6)27-52)59-51(12,13)58-46)37(8)49(57-50)39(10)48(55-29-42-20-22-43(53-14)23-21-42)36(7)40(11)54-28-41-18-16-15-17-19-41/h15-25,34-40,45-50,52H,4,26-29H2,1-3,5-14H3/t34-,35-,36-,37-,38+,39-,40-,45-,46-,47+,48+,49+,50+/m0/s1.
What are the key properties of (2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol?
(2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol has a molecular weight of 815.15 g/mol, XLogP of 10.87, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol is sourced from PubChem (CID 11366361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).