(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

C37H56O10 — CID 11585531

IUPAC(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
SMILESCC1(C)O[C@H](C[C@@H]2C[C@H](C[C@H](CCO)OCOCc3ccccc3)OC(C)(C)O2)C[C@@H](C[C@@H](CCO)OCOCc2ccccc2)O1
InChIInChI=1S/C37H56O10/c1-36(2)44-32(19-30(15-17-38)42-26-40-24-28-11-7-5-8-12-28)21-34(46-36)23-35-22-33(45-37(3,4)47-35)20-31(16-18-39)43-27-41-25-29-13-9-6-10-14-29/h5-14,30-35,38-39H,15-27H2,1-4H3/t30-,31+,32-,33+,34-,35-/m0/s1
InChIKeyNYQGDIOKARYLAT-JLPFONFVSA-N
MW660.85 g/mol
LogP5.86
Rot. Bonds20

About (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

(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 (PubChem CID 11585531) has the molecular formula C37H56O10 and a molecular weight of 660.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11585531
Molecular FormulaC37H56O10
Molecular Weight660.85 g/mol
Exact Mass660.39
IUPAC Name(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
SMILESCC1(C)O[C@H](C[C@@H]2C[C@H](C[C@H](CCO)OCOCc3ccccc3)OC(C)(C)O2)C[C@@H](C[C@@H](CCO)OCOCc2ccccc2)O1
InChIInChI=1S/C37H56O10/c1-36(2)44-32(19-30(15-17-38)42-26-40-24-28-11-7-5-8-12-28)21-34(46-36)23-35-22-33(45-37(3,4)47-35)20-31(16-18-39)43-27-41-25-29-13-9-6-10-14-29/h5-14,30-35,38-39H,15-27H2,1-4H3/t30-,31+,32-,33+,34-,35-/m0/s1
InChIKeyNYQGDIOKARYLAT-JLPFONFVSA-N
XLogP5.86
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.85
LogP ≤ 55.86
H-Bond Donors ≤ 52
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 (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 with MolForge

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Related Compounds

[(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
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
(3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxymethoxy)propan-1-ol
CID 175677140
(E)-3-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]prop-2-en-1-ol
CID 134972307
2-[(4R,6S)-6-benzyl-2,2-dimethyl-1,3-dioxan-4-yl]ethanol
CID 135083223
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
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
(4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane
CID 101488085
2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol
CID 142827459
(2R)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-dioxolan-4-yl]-2-phenylmethoxyethanol
CID 10763403
(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-2-ol
CID 10869218

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H](C[C@@H]2C[C@H](C[C@H](CCO)OCOCc3ccccc3)OC(C)(C)O2)C[C@@H](C[C@@H](CCO)OCOCc2ccccc2)O1.
What is the InChIKey of (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?
The InChIKey is NYQGDIOKARYLAT-JLPFONFVSA-N. The full InChI is InChI=1S/C37H56O10/c1-36(2)44-32(19-30(15-17-38)42-26-40-24-28-11-7-5-8-12-28)21-34(46-36)23-35-22-33(45-37(3,4)47-35)20-31(16-18-39)43-27-41-25-29-13-9-6-10-14-29/h5-14,30-35,38-39H,15-27H2,1-4H3/t30-,31+,32-,33+,34-,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 660.85 g/mol, XLogP of 5.86, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11585531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).