[(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate

C46H52O9 — CID 102326506

IUPAC[(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1O[C@@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[C@@H]1C=C[C@H](OC(=O)C(C)(C)C)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C46H52O9/c1-31-39(40-41(55-45(5,6)54-40)42(50-31)48-29-32-19-11-7-12-20-32)53-38-28-27-36(52-43(47)44(2,3)4)37(51-38)30-49-46(33-21-13-8-14-22-33,34-23-15-9-16-24-34)35-25-17-10-18-26-35/h7-28,31,36-42H,29-30H2,1-6H3/t31-,36-,37+,38+,39-,40+,41+,42+/m0/s1
InChIKeyNUXMCMUEZNVMIS-HYPDXSQCSA-N
MW748.91 g/mol
LogP8.10
Rot. Bonds12

About [(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate

[(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate (PubChem CID 102326506) has the molecular formula C46H52O9 and a molecular weight of 748.91 g/mol. Its IUPAC name is [(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate
PubChem CID102326506
Molecular FormulaC46H52O9
Molecular Weight748.91 g/mol
Exact Mass748.36
IUPAC Name[(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1O[C@@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[C@@H]1C=C[C@H](OC(=O)C(C)(C)C)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C46H52O9/c1-31-39(40-41(55-45(5,6)54-40)42(50-31)48-29-32-19-11-7-12-20-32)53-38-28-27-36(52-43(47)44(2,3)4)37(51-38)30-49-46(33-21-13-8-14-22-33,34-23-15-9-16-24-34)35-25-17-10-18-26-35/h7-28,31,36-42H,29-30H2,1-6H3/t31-,36-,37+,38+,39-,40+,41+,42+/m0/s1
InChIKeyNUXMCMUEZNVMIS-HYPDXSQCSA-N
XLogP8.10
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.91
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate 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

[(3aR,4S,6S,7S,7aS)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 24787028
[(2R,3S,6R)-6-naphthalen-1-yloxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate
CID 102326500
(2S,3S,4S,5R,6S)-2-[[(3aR,4S,6R,7R,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-methyl-5-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 162905165
[(2S,3S,4R,5R,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 132558989
[(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 57366047
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 102013121
(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101433851
(2S,3S,4S,5S,6R)-2-phenylmethoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 10459079
O-[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate
CID 10810085
2,3,4-tris(phenylmethoxy)-5-(trityloxymethyl)oxolane
CID 14779420
[(4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59975529
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate (CID 102326506) is [(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate is C[C@@H]1O[C@@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[C@@H]1C=C[C@H](OC(=O)C(C)(C)C)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of [(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate?
The InChIKey is NUXMCMUEZNVMIS-HYPDXSQCSA-N. The full InChI is InChI=1S/C46H52O9/c1-31-39(40-41(55-45(5,6)54-40)42(50-31)48-29-32-19-11-7-12-20-32)53-38-28-27-36(52-43(47)44(2,3)4)37(51-38)30-49-46(33-21-13-8-14-22-33,34-23-15-9-16-24-34)35-25-17-10-18-26-35/h7-28,31,36-42H,29-30H2,1-6H3/t31-,36-,37+,38+,39-,40+,41+,42+/m0/s1.
What are the key properties of [(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate?
[(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate has a molecular weight of 748.91 g/mol, XLogP of 8.10, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-6-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102326506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).