(3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]

C56H58O6 — CID 101169168

IUPAC(3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]
SMILESCC1(C)C2CCC1(C)C1(C2)O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2O1
InChIInChI=1S/C56H58O6/c1-53(2)46-34-35-54(53,3)55(36-46)60-50-48(58-38-41-24-12-5-13-25-41)47(57-37-40-22-10-4-11-23-40)49(59-39-42-26-14-6-15-27-42)51(52(50)61-55)62-56(43-28-16-7-17-29-43,44-30-18-8-19-31-44)45-32-20-9-21-33-45/h4-33,46-52H,34-39H2,1-3H3/t46?,47-,48-,49+,50-,51-,52-,54?,55?/m1/s1
InChIKeyJVLROLKEOWFDAH-YLQWOTNYSA-N
MW827.07 g/mol
LogP11.46
Rot. Bonds14

About (3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]

(3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane] (PubChem CID 101169168) has the molecular formula C56H58O6 and a molecular weight of 827.07 g/mol. Its IUPAC name is (3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name(3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]
PubChem CID101169168
Molecular FormulaC56H58O6
Molecular Weight827.07 g/mol
Exact Mass826.42
IUPAC Name(3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]
SMILESCC1(C)C2CCC1(C)C1(C2)O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2O1
InChIInChI=1S/C56H58O6/c1-53(2)46-34-35-54(53,3)55(36-46)60-50-48(58-38-41-24-12-5-13-25-41)47(57-37-40-22-10-4-11-23-40)49(59-39-42-26-14-6-15-27-42)51(52(50)61-55)62-56(43-28-16-7-17-29-43,44-30-18-8-19-31-44)45-32-20-9-21-33-45/h4-33,46-52H,34-39H2,1-3H3/t46?,47-,48-,49+,50-,51-,52-,54?,55?/m1/s1
InChIKeyJVLROLKEOWFDAH-YLQWOTNYSA-N
XLogP11.46
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.07
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane] with MolForge

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Related Compounds

(1'R,3aR,4S,4'R,5R,6R,7S,7aS)-1',7',7'-trimethyl-4,5,6,7-tetrakis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]
CID 14505233
(1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]
CID 11422224
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23251057
6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
(1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol
CID 11498434
(1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol
CID 11480062
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1R,5S,6R,8S)-6,7,8,9-tetrakis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane
CID 10626542
(1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol
CID 11077850
(1R,2S,3S,7R,8S,9R)-11,11-dimethyl-2,8-bis(phenylmethoxy)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5-thione
CID 10623070

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]?
The IUPAC name of (3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane] (CID 101169168) is (3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane].
What is the SMILES notation for (3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]?
The canonical SMILES for (3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane] is CC1(C)C2CCC1(C)C1(C2)O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2O1.
What is the InChIKey of (3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]?
The InChIKey is JVLROLKEOWFDAH-YLQWOTNYSA-N. The full InChI is InChI=1S/C56H58O6/c1-53(2)46-34-35-54(53,3)55(36-46)60-50-48(58-38-41-24-12-5-13-25-41)47(57-37-40-22-10-4-11-23-40)49(59-39-42-26-14-6-15-27-42)51(52(50)61-55)62-56(43-28-16-7-17-29-43,44-30-18-8-19-31-44)45-32-20-9-21-33-45/h4-33,46-52H,34-39H2,1-3H3/t46?,47-,48-,49+,50-,51-,52-,54?,55?/m1/s1.
What are the key properties of (3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]?
(3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane] has a molecular weight of 827.07 g/mol, XLogP of 11.46, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 101169168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).