methyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate

C28H29ClO12 — CID 141412819

IUPACmethyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate
SMILES[2H]C(=O)COC[C@H]1OC(Oc2ccc(-c3ccc(C(=O)OC)cc3)cc2Cl)[C@@H](OCC([2H])=O)[C@@H](OCC([2H])=O)[C@@H]1OCC([2H])=O
InChIInChI=1S/C28H29ClO12/c1-35-27(34)19-4-2-18(3-5-19)20-6-7-22(21(29)16-20)40-28-26(39-15-11-33)25(38-14-10-32)24(37-13-9-31)23(41-28)17-36-12-8-30/h2-11,16,23-26,28H,12-15,17H2,1H3/t23-,24-,25+,26+,28?/m1/s1/i8D,9D,10D,11D
InChIKeyDKCZMLJJLFNYMU-DTFLACNOSA-N
MW597.01 g/mol
LogP1.87
Rot. Bonds17

About methyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate

methyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate (PubChem CID 141412819) has the molecular formula C28H29ClO12 and a molecular weight of 597.01 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate
PubChem CID141412819
Molecular FormulaC28H29ClO12
Molecular Weight597.01 g/mol
Exact Mass596.16
IUPAC Namemethyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate
SMILES[2H]C(=O)COC[C@H]1OC(Oc2ccc(-c3ccc(C(=O)OC)cc3)cc2Cl)[C@@H](OCC([2H])=O)[C@@H](OCC([2H])=O)[C@@H]1OCC([2H])=O
InChIInChI=1S/C28H29ClO12/c1-35-27(34)19-4-2-18(3-5-19)20-6-7-22(21(29)16-20)40-28-26(39-15-11-33)25(38-14-10-32)24(37-13-9-31)23(41-28)17-36-12-8-30/h2-11,16,23-26,28H,12-15,17H2,1H3/t23-,24-,25+,26+,28?/m1/s1/i8D,9D,10D,11D
InChIKeyDKCZMLJJLFNYMU-DTFLACNOSA-N
XLogP1.87
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.01
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate 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 methyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate?
The IUPAC name of methyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate (CID 141412819) is methyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate.
What is the SMILES notation for methyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate?
The canonical SMILES for methyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate is [2H]C(=O)COC[C@H]1OC(Oc2ccc(-c3ccc(C(=O)OC)cc3)cc2Cl)[C@@H](OCC([2H])=O)[C@@H](OCC([2H])=O)[C@@H]1OCC([2H])=O.
What is the InChIKey of methyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate?
The InChIKey is DKCZMLJJLFNYMU-DTFLACNOSA-N. The full InChI is InChI=1S/C28H29ClO12/c1-35-27(34)19-4-2-18(3-5-19)20-6-7-22(21(29)16-20)40-28-26(39-15-11-33)25(38-14-10-32)24(37-13-9-31)23(41-28)17-36-12-8-30/h2-11,16,23-26,28H,12-15,17H2,1H3/t23-,24-,25+,26+,28?/m1/s1/i8D,9D,10D,11D.
What are the key properties of methyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate?
methyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate has a molecular weight of 597.01 g/mol, XLogP of 1.87, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate is sourced from PubChem (CID 141412819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).