3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one

C39H56O10 — CID 11331401

IUPAC3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one
SMILESCOCOC[C@H]1CC2(C[C@@H](CC(=O)C(C)(C)[C@@H]3C[C@@H](C[C@H](CCOCc4ccccc4)OCc4ccccc4)OC(C)(C)O3)O1)OCCO2
InChIInChI=1S/C39H56O10/c1-37(2,35(40)21-33-23-39(45-18-19-46-39)24-34(47-33)27-43-28-41-5)36-22-32(48-38(3,4)49-36)20-31(44-26-30-14-10-7-11-15-30)16-17-42-25-29-12-8-6-9-13-29/h6-15,31-34,36H,16-28H2,1-5H3/t31-,32+,33+,34+,36-/m0/s1
InChIKeyDUKWXWHBYJWTLJ-ZGBZMILWSA-N
MW684.87 g/mol
LogP6.38
Rot. Bonds18

About 3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one

3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one (PubChem CID 11331401) has the molecular formula C39H56O10 and a molecular weight of 684.87 g/mol. Its IUPAC name is 3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one
PubChem CID11331401
Molecular FormulaC39H56O10
Molecular Weight684.87 g/mol
Exact Mass684.39
IUPAC Name3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one
SMILESCOCOC[C@H]1CC2(C[C@@H](CC(=O)C(C)(C)[C@@H]3C[C@@H](C[C@H](CCOCc4ccccc4)OCc4ccccc4)OC(C)(C)O3)O1)OCCO2
InChIInChI=1S/C39H56O10/c1-37(2,35(40)21-33-23-39(45-18-19-46-39)24-34(47-33)27-43-28-41-5)36-22-32(48-38(3,4)49-36)20-31(44-26-30-14-10-7-11-15-30)16-17-42-25-29-12-8-6-9-13-29/h6-15,31-34,36H,16-28H2,1-5H3/t31-,32+,33+,34+,36-/m0/s1
InChIKeyDUKWXWHBYJWTLJ-ZGBZMILWSA-N
XLogP6.38
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one with MolForge

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Related Compounds

(3S)-4-[(4S,6S)-6-[[(4S,6R)-6-[(2R)-4-hydroxy-2-(phenylmethoxymethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-1-ol
CID 11585531
[(3S)-4-[(4S,6S)-6-[[(4S,6R)-2,2-dimethyl-6-[(2R,4S,6R)-4,6,7-trihydroxy-2-(phenylmethoxymethoxy)heptyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butyl] acetate
CID 11707608
tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate
CID 134938106
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate
CID 11434437
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
[(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate
CID 177486467
(4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one
CID 139249843
4-[[3-[3-[3-[3-[(E)-but-2-enoxy]-2-phenylmethoxypropoxy]-2-phenylmethoxypropoxy]-2-phenylmethoxypropoxy]-2-phenylmethoxypropoxy]methyl]-2,2-dimethyl-1,3-dioxolane
CID 175636040
1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol
CID 177177408
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-2,3-dimethyl-5-phenylmethoxypentan-2-yl] carbamate
CID 151727457

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one?
The IUPAC name of 3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one (CID 11331401) is 3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one.
What is the SMILES notation for 3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one?
The canonical SMILES for 3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one is COCOC[C@H]1CC2(C[C@@H](CC(=O)C(C)(C)[C@@H]3C[C@@H](C[C@H](CCOCc4ccccc4)OCc4ccccc4)OC(C)(C)O3)O1)OCCO2.
What is the InChIKey of 3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one?
The InChIKey is DUKWXWHBYJWTLJ-ZGBZMILWSA-N. The full InChI is InChI=1S/C39H56O10/c1-37(2,35(40)21-33-23-39(45-18-19-46-39)24-34(47-33)27-43-28-41-5)36-22-32(48-38(3,4)49-36)20-31(44-26-30-14-10-7-11-15-30)16-17-42-25-29-12-8-6-9-13-29/h6-15,31-34,36H,16-28H2,1-5H3/t31-,32+,33+,34+,36-/m0/s1.
What are the key properties of 3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one?
3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one has a molecular weight of 684.87 g/mol, XLogP of 6.38, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one is sourced from PubChem (CID 11331401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).