[(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate

C43H34O6 — CID 122378859

IUPAC[(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate
SMILESCC1(C)O[C@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)O1
InChIInChI=1S/C43H34O6/c1-43(2)48-35(23-46-37(44)21-31-15-13-29-11-9-25-5-3-7-27-17-19-33(31)41(29)39(25)27)36(49-43)24-47-38(45)22-32-16-14-30-12-10-26-6-4-8-28-18-20-34(32)42(30)40(26)28/h3-20,35-36H,21-24H2,1-2H3/t35-,36-/m1/s1
InChIKeyUJFBWFDGLGNVIT-LQFQNGICSA-N
MW646.74 g/mol
LogP8.87
Rot. Bonds8

About [(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate

[(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate (PubChem CID 122378859) has the molecular formula C43H34O6 and a molecular weight of 646.74 g/mol. Its IUPAC name is [(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate.

Molecular Properties

Compound Name[(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate
PubChem CID122378859
Molecular FormulaC43H34O6
Molecular Weight646.74 g/mol
Exact Mass646.24
IUPAC Name[(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate
SMILESCC1(C)O[C@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)O1
InChIInChI=1S/C43H34O6/c1-43(2)48-35(23-46-37(44)21-31-15-13-29-11-9-25-5-3-7-27-17-19-33(31)41(29)39(25)27)36(49-43)24-47-38(45)22-32-16-14-30-12-10-26-6-4-8-28-18-20-34(32)42(30)40(26)28/h3-20,35-36H,21-24H2,1-2H3/t35-,36-/m1/s1
InChIKeyUJFBWFDGLGNVIT-LQFQNGICSA-N
XLogP8.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate?
The IUPAC name of [(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate (CID 122378859) is [(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate.
What is the SMILES notation for [(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate?
The canonical SMILES for [(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate is CC1(C)O[C@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)O1.
What is the InChIKey of [(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate?
The InChIKey is UJFBWFDGLGNVIT-LQFQNGICSA-N. The full InChI is InChI=1S/C43H34O6/c1-43(2)48-35(23-46-37(44)21-31-15-13-29-11-9-25-5-3-7-27-17-19-33(31)41(29)39(25)27)36(49-43)24-47-38(45)22-32-16-14-30-12-10-26-6-4-8-28-18-20-34(32)42(30)40(26)28/h3-20,35-36H,21-24H2,1-2H3/t35-,36-/m1/s1.
What are the key properties of [(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate?
[(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate has a molecular weight of 646.74 g/mol, XLogP of 8.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2,2-dimethyl-5-[(2-pyren-1-ylacetyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 2-pyren-1-ylacetate is sourced from PubChem (CID 122378859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).