[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate

C68H78O14 — CID 134834001

IUPAC[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate
SMILESC=CC(OCc1ccccc1)[C@H](OCc1ccccc1)C(COCc1ccccc1)OC(=O)CCC1O[C@@H](OC)C(CC(=O)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(C=C)OCc2ccccc2)C2OC(C)(C)O[C@@H]12
InChIInChI=1S/C68H78O14/c1-6-56(74-43-51-30-18-10-19-31-51)64(76-45-53-34-22-12-23-35-53)59(47-72-41-49-26-14-8-15-27-49)78-61(69)39-38-58-66-63(81-68(3,4)82-66)55(67(71-5)80-58)40-62(70)79-60(48-73-42-50-28-16-9-17-29-50)65(77-46-54-36-24-13-25-37-54)57(7-2)75-44-52-32-20-11-21-33-52/h6-37,55-60,63-67H,1-2,38-48H2,3-5H3/t55?,56?,57?,58?,59?,60?,63?,64-,65-,66-,67+/m0/s1
InChIKeyOLYJOAZRUZXQGF-OHKUPYFNSA-N
MW1119.36 g/mol
LogP11.64
Rot. Bonds34

About [(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate

[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate (PubChem CID 134834001) has the molecular formula C68H78O14 and a molecular weight of 1119.36 g/mol. Its IUPAC name is [(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate.

Molecular Properties

Compound Name[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate
PubChem CID134834001
Molecular FormulaC68H78O14
Molecular Weight1119.36 g/mol
Exact Mass1118.54
IUPAC Name[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate
SMILESC=CC(OCc1ccccc1)[C@H](OCc1ccccc1)C(COCc1ccccc1)OC(=O)CCC1O[C@@H](OC)C(CC(=O)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(C=C)OCc2ccccc2)C2OC(C)(C)O[C@@H]12
InChIInChI=1S/C68H78O14/c1-6-56(74-43-51-30-18-10-19-31-51)64(76-45-53-34-22-12-23-35-53)59(47-72-41-49-26-14-8-15-27-49)78-61(69)39-38-58-66-63(81-68(3,4)82-66)55(67(71-5)80-58)40-62(70)79-60(48-73-42-50-28-16-9-17-29-50)65(77-46-54-36-24-13-25-37-54)57(7-2)75-44-52-32-20-11-21-33-52/h6-37,55-60,63-67H,1-2,38-48H2,3-5H3/t55?,56?,57?,58?,59?,60?,63?,64-,65-,66-,67+/m0/s1
InChIKeyOLYJOAZRUZXQGF-OHKUPYFNSA-N
XLogP11.64
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.36
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate?
The IUPAC name of [(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate (CID 134834001) is [(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate.
What is the SMILES notation for [(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate?
The canonical SMILES for [(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate is C=CC(OCc1ccccc1)[C@H](OCc1ccccc1)C(COCc1ccccc1)OC(=O)CCC1O[C@@H](OC)C(CC(=O)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(C=C)OCc2ccccc2)C2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate?
The InChIKey is OLYJOAZRUZXQGF-OHKUPYFNSA-N. The full InChI is InChI=1S/C68H78O14/c1-6-56(74-43-51-30-18-10-19-31-51)64(76-45-53-34-22-12-23-35-53)59(47-72-41-49-26-14-8-15-27-49)78-61(69)39-38-58-66-63(81-68(3,4)82-66)55(67(71-5)80-58)40-62(70)79-60(48-73-42-50-28-16-9-17-29-50)65(77-46-54-36-24-13-25-37-54)57(7-2)75-44-52-32-20-11-21-33-52/h6-37,55-60,63-67H,1-2,38-48H2,3-5H3/t55?,56?,57?,58?,59?,60?,63?,64-,65-,66-,67+/m0/s1.
What are the key properties of [(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate?
[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate has a molecular weight of 1119.36 g/mol, XLogP of 11.64, 34 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-[2-oxo-2-[(3S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]oxyethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate is sourced from PubChem (CID 134834001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).