[(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate

C54H50O10 — CID 177496265

IUPAC[(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)Oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2[C@@H]1OCCO
InChIInChI=1S/C54H50O10/c1-38(56)63-54-51(64-47-32-45(58-33-39-17-7-2-8-18-39)31-46(50(47)53(54)57-28-27-55)59-34-40-19-9-3-10-20-40)44-29-48(60-35-41-21-11-4-12-22-41)52(62-37-43-25-15-6-16-26-43)49(30-44)61-36-42-23-13-5-14-24-42/h2-26,29-32,51,53-55H,27-28,33-37H2,1H3/t51-,53+,54+/m1/s1
InChIKeySTFUZVYVGHNBDJ-CVSPOACLSA-N
MW858.98 g/mol
LogP10.70
Rot. Bonds20

About [(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate

[(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 177496265) has the molecular formula C54H50O10 and a molecular weight of 858.98 g/mol. Its IUPAC name is [(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID177496265
Molecular FormulaC54H50O10
Molecular Weight858.98 g/mol
Exact Mass858.34
IUPAC Name[(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)Oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2[C@@H]1OCCO
InChIInChI=1S/C54H50O10/c1-38(56)63-54-51(64-47-32-45(58-33-39-17-7-2-8-18-39)31-46(50(47)53(54)57-28-27-55)59-34-40-19-9-3-10-20-40)44-29-48(60-35-41-21-11-4-12-22-41)52(62-37-43-25-15-6-16-26-43)49(30-44)61-36-42-23-13-5-14-24-42/h2-26,29-32,51,53-55H,27-28,33-37H2,1H3/t51-,53+,54+/m1/s1
InChIKeySTFUZVYVGHNBDJ-CVSPOACLSA-N
XLogP10.70
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.98
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate 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 [(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate?
The IUPAC name of [(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate (CID 177496265) is [(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate is CC(=O)O[C@H]1[C@@H](c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)Oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2[C@@H]1OCCO.
What is the InChIKey of [(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate?
The InChIKey is STFUZVYVGHNBDJ-CVSPOACLSA-N. The full InChI is InChI=1S/C54H50O10/c1-38(56)63-54-51(64-47-32-45(58-33-39-17-7-2-8-18-39)31-46(50(47)53(54)57-28-27-55)59-34-40-19-9-3-10-20-40)44-29-48(60-35-41-21-11-4-12-22-41)52(62-37-43-25-15-6-16-26-43)49(30-44)61-36-42-23-13-5-14-24-42/h2-26,29-32,51,53-55H,27-28,33-37H2,1H3/t51-,53+,54+/m1/s1.
What are the key properties of [(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate?
[(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 858.98 g/mol, XLogP of 10.70, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-4-(2-hydroxyethoxy)-5,7-bis(phenylmethoxy)-2-[3,4,5-tris(phenylmethoxy)phenyl]-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 177496265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).