(4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane

C42H70O10 — CID 10327621

IUPAC(4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane
SMILESCOc1ccc([C@H]2OCC[C@@H](C[C@H](OC)[C@@H](C)[C@@H]3C[C@H]([C@H](C)[C@@H]4OC(C)(C)O[C@@H]([C@@H](C)CC[C@H]5C[C@H](OC)C[C@H](C)O5)[C@@H]4C)OC(C)(C)O3)O2)cc1
InChIInChI=1S/C42H70O10/c1-25(13-16-32-22-34(44-11)21-26(2)47-32)38-29(5)39(52-42(8,9)51-38)28(4)37-24-36(49-41(6,7)50-37)27(3)35(45-12)23-33-19-20-46-40(48-33)30-14-17-31(43-10)18-15-30/h14-15,17-18,25-29,32-40H,13,16,19-24H2,1-12H3/t25-,26-,27+,28-,29-,32-,33-,34+,35-,36-,37+,38-,39-,40-/m0/s1
InChIKeyUWJDBEPQBGKWDO-GDZJOSDWSA-N
MW735.01 g/mol
LogP8.24
Rot. Bonds14

About (4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane

(4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane (PubChem CID 10327621) has the molecular formula C42H70O10 and a molecular weight of 735.01 g/mol. Its IUPAC name is (4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane
PubChem CID10327621
Molecular FormulaC42H70O10
Molecular Weight735.01 g/mol
Exact Mass734.50
IUPAC Name(4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane
SMILESCOc1ccc([C@H]2OCC[C@@H](C[C@H](OC)[C@@H](C)[C@@H]3C[C@H]([C@H](C)[C@@H]4OC(C)(C)O[C@@H]([C@@H](C)CC[C@H]5C[C@H](OC)C[C@H](C)O5)[C@@H]4C)OC(C)(C)O3)O2)cc1
InChIInChI=1S/C42H70O10/c1-25(13-16-32-22-34(44-11)21-26(2)47-32)38-29(5)39(52-42(8,9)51-38)28(4)37-24-36(49-41(6,7)50-37)27(3)35(45-12)23-33-19-20-46-40(48-33)30-14-17-31(43-10)18-15-30/h14-15,17-18,25-29,32-40H,13,16,19-24H2,1-12H3/t25-,26-,27+,28-,29-,32-,33-,34+,35-,36-,37+,38-,39-,40-/m0/s1
InChIKeyUWJDBEPQBGKWDO-GDZJOSDWSA-N
XLogP8.24
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.01
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane?
The IUPAC name of (4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane (CID 10327621) is (4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane.
What is the SMILES notation for (4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane?
The canonical SMILES for (4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane is COc1ccc([C@H]2OCC[C@@H](C[C@H](OC)[C@@H](C)[C@@H]3C[C@H]([C@H](C)[C@@H]4OC(C)(C)O[C@@H]([C@@H](C)CC[C@H]5C[C@H](OC)C[C@H](C)O5)[C@@H]4C)OC(C)(C)O3)O2)cc1.
What is the InChIKey of (4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane?
The InChIKey is UWJDBEPQBGKWDO-GDZJOSDWSA-N. The full InChI is InChI=1S/C42H70O10/c1-25(13-16-32-22-34(44-11)21-26(2)47-32)38-29(5)39(52-42(8,9)51-38)28(4)37-24-36(49-41(6,7)50-37)27(3)35(45-12)23-33-19-20-46-40(48-33)30-14-17-31(43-10)18-15-30/h14-15,17-18,25-29,32-40H,13,16,19-24H2,1-12H3/t25-,26-,27+,28-,29-,32-,33-,34+,35-,36-,37+,38-,39-,40-/m0/s1.
What are the key properties of (4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane?
(4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane has a molecular weight of 735.01 g/mol, XLogP of 8.24, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-4-[(1S)-1-[(4R,6S)-6-[(2R,3S)-3-methoxy-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-2,2,5-trimethyl-1,3-dioxane is sourced from PubChem (CID 10327621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).