[(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate

C39H46O8 — CID 23255427

IUPAC[(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate
SMILESCC1(C)O[C@H]([C@H](CC#CCC2CCCCO2)OC(=O)c2ccccc2)[C@@H]([C@H](CC#CCC2CCCCO2)OC(=O)c2ccccc2)O1
InChIInChI=1S/C39H46O8/c1-39(2)46-35(33(44-37(40)29-17-5-3-6-18-29)25-11-9-21-31-23-13-15-27-42-31)36(47-39)34(45-38(41)30-19-7-4-8-20-30)26-12-10-22-32-24-14-16-28-43-32/h3-8,17-20,31-36H,13-16,21-28H2,1-2H3/t31?,32?,33-,34-,35+,36+/m0/s1
InChIKeyUNFHZZNLXWKCJP-MCCSVEKZSA-N
MW642.79 g/mol
LogP6.66
Rot. Bonds10

About [(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate

[(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate (PubChem CID 23255427) has the molecular formula C39H46O8 and a molecular weight of 642.79 g/mol. Its IUPAC name is [(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate.

Molecular Properties

Compound Name[(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate
PubChem CID23255427
Molecular FormulaC39H46O8
Molecular Weight642.79 g/mol
Exact Mass642.32
IUPAC Name[(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate
SMILESCC1(C)O[C@H]([C@H](CC#CCC2CCCCO2)OC(=O)c2ccccc2)[C@@H]([C@H](CC#CCC2CCCCO2)OC(=O)c2ccccc2)O1
InChIInChI=1S/C39H46O8/c1-39(2)46-35(33(44-37(40)29-17-5-3-6-18-29)25-11-9-21-31-23-13-15-27-42-31)36(47-39)34(45-38(41)30-19-7-4-8-20-30)26-12-10-22-32-24-14-16-28-43-32/h3-8,17-20,31-36H,13-16,21-28H2,1-2H3/t31?,32?,33-,34-,35+,36+/m0/s1
InChIKeyUNFHZZNLXWKCJP-MCCSVEKZSA-N
XLogP6.66
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 158069817
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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate?
The IUPAC name of [(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate (CID 23255427) is [(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate.
What is the SMILES notation for [(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate?
The canonical SMILES for [(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate is CC1(C)O[C@H]([C@H](CC#CCC2CCCCO2)OC(=O)c2ccccc2)[C@@H]([C@H](CC#CCC2CCCCO2)OC(=O)c2ccccc2)O1.
What is the InChIKey of [(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate?
The InChIKey is UNFHZZNLXWKCJP-MCCSVEKZSA-N. The full InChI is InChI=1S/C39H46O8/c1-39(2)46-35(33(44-37(40)29-17-5-3-6-18-29)25-11-9-21-31-23-13-15-27-42-31)36(47-39)34(45-38(41)30-19-7-4-8-20-30)26-12-10-22-32-24-14-16-28-43-32/h3-8,17-20,31-36H,13-16,21-28H2,1-2H3/t31?,32?,33-,34-,35+,36+/m0/s1.
What are the key properties of [(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate?
[(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate has a molecular weight of 642.79 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate is sourced from PubChem (CID 23255427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).