[(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone

C30H42O12 — CID 95709950

IUPAC[(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone
SMILESCCOCOc1cc(OCOCC)c(C(=O)[C@H]2O[C@@H]2c2ccc(OCOCC)c(OCOCC)c2)c(OCOCC)c1
InChIInChI=1S/C30H42O12/c1-6-32-16-37-22-14-25(40-19-35-9-4)27(26(15-22)41-20-36-10-5)28(31)30-29(42-30)21-11-12-23(38-17-33-7-2)24(13-21)39-18-34-8-3/h11-15,29-30H,6-10,16-20H2,1-5H3/t29-,30-/m1/s1
InChIKeyWRWKJNHZPLBAPY-LOYHVIPDSA-N
MW594.65 g/mol
LogP4.87
Rot. Bonds23

About [(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone

[(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone (PubChem CID 95709950) has the molecular formula C30H42O12 and a molecular weight of 594.65 g/mol. Its IUPAC name is [(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone
PubChem CID95709950
Molecular FormulaC30H42O12
Molecular Weight594.65 g/mol
Exact Mass594.27
IUPAC Name[(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone
SMILESCCOCOc1cc(OCOCC)c(C(=O)[C@H]2O[C@@H]2c2ccc(OCOCC)c(OCOCC)c2)c(OCOCC)c1
InChIInChI=1S/C30H42O12/c1-6-32-16-37-22-14-25(40-19-35-9-4)27(26(15-22)41-20-36-10-5)28(31)30-29(42-30)21-11-12-23(38-17-33-7-2)24(13-21)39-18-34-8-3/h11-15,29-30H,6-10,16-20H2,1-5H3/t29-,30-/m1/s1
InChIKeyWRWKJNHZPLBAPY-LOYHVIPDSA-N
XLogP4.87
TPSA121.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone?
The IUPAC name of [(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone (CID 95709950) is [(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone?
The canonical SMILES for [(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone is CCOCOc1cc(OCOCC)c(C(=O)[C@H]2O[C@@H]2c2ccc(OCOCC)c(OCOCC)c2)c(OCOCC)c1.
What is the InChIKey of [(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone?
The InChIKey is WRWKJNHZPLBAPY-LOYHVIPDSA-N. The full InChI is InChI=1S/C30H42O12/c1-6-32-16-37-22-14-25(40-19-35-9-4)27(26(15-22)41-20-36-10-5)28(31)30-29(42-30)21-11-12-23(38-17-33-7-2)24(13-21)39-18-34-8-3/h11-15,29-30H,6-10,16-20H2,1-5H3/t29-,30-/m1/s1.
What are the key properties of [(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone?
[(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone has a molecular weight of 594.65 g/mol, XLogP of 4.87, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone is sourced from PubChem (CID 95709950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).