(3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole

C38H40O5 — CID 155164854

IUPAC(3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole
SMILESC=C[C@@]1(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](OCc2ccc(OC)cc2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C38H40O5/c1-5-37(25-33(34-35(37)43-36(2,3)42-34)40-26-28-21-23-32(39-4)24-22-28)27-41-38(29-15-9-6-10-16-29,30-17-11-7-12-18-30)31-19-13-8-14-20-31/h5-24,33-35H,1,25-27H2,2-4H3/t33-,34-,35-,37-/m0/s1
InChIKeyVXTXDKWWPVIPEE-SZHYKVQFSA-N
MW576.73 g/mol
LogP7.69
Rot. Bonds11

About (3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole

(3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole (PubChem CID 155164854) has the molecular formula C38H40O5 and a molecular weight of 576.73 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole
PubChem CID155164854
Molecular FormulaC38H40O5
Molecular Weight576.73 g/mol
Exact Mass576.29
IUPAC Name(3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole
SMILESC=C[C@@]1(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](OCc2ccc(OC)cc2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C38H40O5/c1-5-37(25-33(34-35(37)43-36(2,3)42-34)40-26-28-21-23-32(39-4)24-22-28)27-41-38(29-15-9-6-10-16-29,30-17-11-7-12-18-30)31-19-13-8-14-20-31/h5-24,33-35H,1,25-27H2,2-4H3/t33-,34-,35-,37-/m0/s1
InChIKeyVXTXDKWWPVIPEE-SZHYKVQFSA-N
XLogP7.69
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole with MolForge

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Related Compounds

(3aS,4S,5S,6S,7S,7aR)-5,6-bis[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,7-bis(prop-2-enoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 10602538
(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597
(1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane
CID 102341059
(3R,4S,5R,6R)-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(trityloxymethyl)oxan-2-ol
CID 10897967
[(2R,5R)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-5-methyloxolan-2-yl]methanol
CID 53465513
(3aS,4S,6S,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 10638506
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11580196
(2R,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-(trityloxymethyl)-3,4-dihydro-2H-pyran-5-carbaldehyde
CID 102493039

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole?
The IUPAC name of (3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole (CID 155164854) is (3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole.
What is the SMILES notation for (3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole?
The canonical SMILES for (3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole is C=C[C@@]1(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](OCc2ccc(OC)cc2)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole?
The InChIKey is VXTXDKWWPVIPEE-SZHYKVQFSA-N. The full InChI is InChI=1S/C38H40O5/c1-5-37(25-33(34-35(37)43-36(2,3)42-34)40-26-28-21-23-32(39-4)24-22-28)27-41-38(29-15-9-6-10-16-29,30-17-11-7-12-18-30)31-19-13-8-14-20-31/h5-24,33-35H,1,25-27H2,2-4H3/t33-,34-,35-,37-/m0/s1.
What are the key properties of (3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole?
(3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole has a molecular weight of 576.73 g/mol, XLogP of 7.69, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-4-ethenyl-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4-(trityloxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole is sourced from PubChem (CID 155164854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).