(1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one

C51H75ClO10Si — CID 11286037

IUPAC(1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one
SMILESC=C(C)C[C@H]1O[C@@H]([C@H](OCc2ccc(OC)cc2)C(=O)C[C@H](O)[C@@H](C)[C@@H](CCCCCl)O[Si](CC)(CC)CC)C(C)[C@@H](OCc2ccc(OC)cc2)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C51H75ClO10Si/c1-11-63(12-2,13-3)62-46(16-14-15-29-52)36(6)44(53)31-45(54)50(59-33-39-19-25-42(56-9)26-20-39)49-37(7)48(58-32-38-17-23-41(55-8)24-18-38)51(47(61-49)30-35(4)5)60-34-40-21-27-43(57-10)28-22-40/h17-28,36-37,44,46-51,53H,4,11-16,29-34H2,1-3,5-10H3/t36-,37?,44+,46-,47-,48-,49-,50-,51-/m1/s1
InChIKeyDSLRAHQXTGUHCM-KZCONVROSA-N
MW911.69 g/mol
LogP10.89
Rot. Bonds29

About (1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one

(1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one (PubChem CID 11286037) has the molecular formula C51H75ClO10Si and a molecular weight of 911.69 g/mol. Its IUPAC name is (1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one.

Molecular Properties

Compound Name(1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one
PubChem CID11286037
Molecular FormulaC51H75ClO10Si
Molecular Weight911.69 g/mol
Exact Mass910.48
IUPAC Name(1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one
SMILESC=C(C)C[C@H]1O[C@@H]([C@H](OCc2ccc(OC)cc2)C(=O)C[C@H](O)[C@@H](C)[C@@H](CCCCCl)O[Si](CC)(CC)CC)C(C)[C@@H](OCc2ccc(OC)cc2)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C51H75ClO10Si/c1-11-63(12-2,13-3)62-46(16-14-15-29-52)36(6)44(53)31-45(54)50(59-33-39-19-25-42(56-9)26-20-39)49-37(7)48(58-32-38-17-23-41(55-8)24-18-38)51(47(61-49)30-35(4)5)60-34-40-21-27-43(57-10)28-22-40/h17-28,36-37,44,46-51,53H,4,11-16,29-34H2,1-3,5-10H3/t36-,37?,44+,46-,47-,48-,49-,50-,51-/m1/s1
InChIKeyDSLRAHQXTGUHCM-KZCONVROSA-N
XLogP10.89
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.69
LogP ≤ 510.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one?
The IUPAC name of (1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one (CID 11286037) is (1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one.
What is the SMILES notation for (1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one?
The canonical SMILES for (1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one is C=C(C)C[C@H]1O[C@@H]([C@H](OCc2ccc(OC)cc2)C(=O)C[C@H](O)[C@@H](C)[C@@H](CCCCCl)O[Si](CC)(CC)CC)C(C)[C@@H](OCc2ccc(OC)cc2)[C@@H]1OCc1ccc(OC)cc1.
What is the InChIKey of (1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one?
The InChIKey is DSLRAHQXTGUHCM-KZCONVROSA-N. The full InChI is InChI=1S/C51H75ClO10Si/c1-11-63(12-2,13-3)62-46(16-14-15-29-52)36(6)44(53)31-45(54)50(59-33-39-19-25-42(56-9)26-20-39)49-37(7)48(58-32-38-17-23-41(55-8)24-18-38)51(47(61-49)30-35(4)5)60-34-40-21-27-43(57-10)28-22-40/h17-28,36-37,44,46-51,53H,4,11-16,29-34H2,1-3,5-10H3/t36-,37?,44+,46-,47-,48-,49-,50-,51-/m1/s1.
What are the key properties of (1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one?
(1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one has a molecular weight of 911.69 g/mol, XLogP of 10.89, 29 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-10-chloro-4-hydroxy-1-[(4-methoxyphenyl)methoxy]-5-methyl-6-triethylsilyloxydecan-2-one is sourced from PubChem (CID 11286037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).