[(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

C42H64O13 — CID 11707608

IUPAC[(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
SMILESCC(=O)OCC[C@@H](C[C@H]1C[C@@H](C[C@@H]2C[C@@H](C[C@@H](C[C@@H](O)C[C@@H](O)CO)OCOCc3ccccc3)OC(C)(C)O2)OC(C)(C)O1)OCOCc1ccccc1
InChIInChI=1S/C42H64O13/c1-30(44)49-17-16-35(50-28-47-26-31-12-8-6-9-13-31)20-37-22-39(54-41(2,3)52-37)24-40-23-38(53-42(4,5)55-40)21-36(19-33(45)18-34(46)25-43)51-29-48-27-32-14-10-7-11-15-32/h6-15,33-40,43,45-46H,16-29H2,1-5H3/t33-,34+,35-,36+,37-,38+,39-,40-/m0/s1
InChIKeyPDGBNYLPEDHGDW-ABRXVHCYSA-N
MW776.96 g/mol
LogP5.54
Rot. Bonds24

About [(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

[(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 (PubChem CID 11707608) has the molecular formula C42H64O13 and a molecular weight of 776.96 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11707608
Molecular FormulaC42H64O13
Molecular Weight776.96 g/mol
Exact Mass776.43
IUPAC Name[(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
SMILESCC(=O)OCC[C@@H](C[C@H]1C[C@@H](C[C@@H]2C[C@@H](C[C@@H](C[C@@H](O)C[C@@H](O)CO)OCOCc3ccccc3)OC(C)(C)O2)OC(C)(C)O1)OCOCc1ccccc1
InChIInChI=1S/C42H64O13/c1-30(44)49-17-16-35(50-28-47-26-31-12-8-6-9-13-31)20-37-22-39(54-41(2,3)52-37)24-40-23-38(53-42(4,5)55-40)21-36(19-33(45)18-34(46)25-43)51-29-48-27-32-14-10-7-11-15-32/h6-15,33-40,43,45-46H,16-29H2,1-5H3/t33-,34+,35-,36+,37-,38+,39-,40-/m0/s1
InChIKeyPDGBNYLPEDHGDW-ABRXVHCYSA-N
XLogP5.54
TPSA160.83 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.96
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OCC[C@@H](C[C@H]1C[C@@H](C[C@@H]2C[C@@H](C[C@@H](C[C@@H](O)C[C@@H](O)CO)OCOCc3ccccc3)OC(C)(C)O2)OC(C)(C)O1)OCOCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is PDGBNYLPEDHGDW-ABRXVHCYSA-N. The full InChI is InChI=1S/C42H64O13/c1-30(44)49-17-16-35(50-28-47-26-31-12-8-6-9-13-31)20-37-22-39(54-41(2,3)52-37)24-40-23-38(53-42(4,5)55-40)21-36(19-33(45)18-34(46)25-43)51-29-48-27-32-14-10-7-11-15-32/h6-15,33-40,43,45-46H,16-29H2,1-5H3/t33-,34+,35-,36+,37-,38+,39-,40-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 776.96 g/mol, XLogP of 5.54, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11707608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).