benzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate

C47H38O14 — CID 118886888

IUPACbenzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate
SMILESO=C(OCc1ccccc1)Oc1cc(OC(=O)OCc2ccccc2)c2c(c1)OC(c1ccc(OC(=O)OCc3ccccc3)c(OC(=O)OCc3ccccc3)c1)[C@H](O)C2
InChIInChI=1S/C47H38O14/c48-38-26-37-40(24-36(57-44(49)53-27-31-13-5-1-6-14-31)25-41(37)60-46(51)55-29-33-17-9-3-10-18-33)58-43(38)35-21-22-39(59-45(50)54-28-32-15-7-2-8-16-32)42(23-35)61-47(52)56-30-34-19-11-4-12-20-34/h1-25,38,43,48H,26-30H2/t38-,43?/m1/s1
InChIKeyOGABRJBKEOAHHZ-QDXHBRHUSA-N
MW826.81 g/mol
LogP9.59
Rot. Bonds13

About benzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate

benzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate (PubChem CID 118886888) has the molecular formula C47H38O14 and a molecular weight of 826.81 g/mol. Its IUPAC name is benzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate.

Molecular Properties

Compound Namebenzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate
PubChem CID118886888
Molecular FormulaC47H38O14
Molecular Weight826.81 g/mol
Exact Mass826.23
IUPAC Namebenzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate
SMILESO=C(OCc1ccccc1)Oc1cc(OC(=O)OCc2ccccc2)c2c(c1)OC(c1ccc(OC(=O)OCc3ccccc3)c(OC(=O)OCc3ccccc3)c1)[C@H](O)C2
InChIInChI=1S/C47H38O14/c48-38-26-37-40(24-36(57-44(49)53-27-31-13-5-1-6-14-31)25-41(37)60-46(51)55-29-33-17-9-3-10-18-33)58-43(38)35-21-22-39(59-45(50)54-28-32-15-7-2-8-16-32)42(23-35)61-47(52)56-30-34-19-11-4-12-20-34/h1-25,38,43,48H,26-30H2/t38-,43?/m1/s1
InChIKeyOGABRJBKEOAHHZ-QDXHBRHUSA-N
XLogP9.59
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.81
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze benzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-7-methyl-5-phenylmethoxy-3,4-dihydro-2H-chromen-3-ol
CID 90393387
(2S,3S)-2-phenyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol
CID 67772487
(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5-phenylmethoxy-3,4-dihydro-2H-chromene-3,7-diol
CID 134951203
[(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate
CID 118875747
[(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] benzoate
CID 6708716
[2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate
CID 86271617
(2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol
CID 102452219
(3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 102352404
2-(4-methoxy-3-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 146393584
(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene
CID 11331634
2-[2-hydroxy-4-(3-hydroxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]acetic acid
CID 78056008
[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate
CID 24827283

Frequently Asked Questions

What is the IUPAC name of benzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate?
The IUPAC name of benzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate (CID 118886888) is benzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate.
What is the SMILES notation for benzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate?
The canonical SMILES for benzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate is O=C(OCc1ccccc1)Oc1cc(OC(=O)OCc2ccccc2)c2c(c1)OC(c1ccc(OC(=O)OCc3ccccc3)c(OC(=O)OCc3ccccc3)c1)[C@H](O)C2.
What is the InChIKey of benzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate?
The InChIKey is OGABRJBKEOAHHZ-QDXHBRHUSA-N. The full InChI is InChI=1S/C47H38O14/c48-38-26-37-40(24-36(57-44(49)53-27-31-13-5-1-6-14-31)25-41(37)60-46(51)55-29-33-17-9-3-10-18-33)58-43(38)35-21-22-39(59-45(50)54-28-32-15-7-2-8-16-32)42(23-35)61-47(52)56-30-34-19-11-4-12-20-34/h1-25,38,43,48H,26-30H2/t38-,43?/m1/s1.
What are the key properties of benzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate?
benzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate has a molecular weight of 826.81 g/mol, XLogP of 9.59, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate is sourced from PubChem (CID 118886888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).