ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate

C32H34O5 — CID 135078176

IUPACethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@@H]1C=C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C32H34O5/c1-4-34-28(33)21-23-20-24(30-29(23)36-31(2,3)37-30)22-35-32(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-20,23,29-30H,4,21-22H2,1-3H3/t23-,29-,30+/m0/s1
InChIKeyZGPLWRUUBBQXPP-KEPSJGTLSA-N
MW498.62 g/mol
LogP6.02
Rot. Bonds9

About ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate

ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate (PubChem CID 135078176) has the molecular formula C32H34O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
PubChem CID135078176
Molecular FormulaC32H34O5
Molecular Weight498.62 g/mol
Exact Mass498.24
IUPAC Nameethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@@H]1C=C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C32H34O5/c1-4-34-28(33)21-23-20-24(30-29(23)36-31(2,3)37-30)22-35-32(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-20,23,29-30H,4,21-22H2,1-3H3/t23-,29-,30+/m0/s1
InChIKeyZGPLWRUUBBQXPP-KEPSJGTLSA-N
XLogP6.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.02
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 ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate with MolForge

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Related Compounds

(3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 10884464
1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide
CID 68999855
6-azido-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 73034005
diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate
CID 134917648
7-[(3aS,6R)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine
CID 140541615
2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid
CID 18716197
(3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10837656
(3aR,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(trityloxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-one
CID 10837621
1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
CID 23242978
ethyl 2-[[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetate
CID 102115642
ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate
CID 170902511
(2S)-2-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,N-diethyl-2-hydroxyacetamide
CID 134930888

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate (CID 135078176) is ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate is CCOC(=O)C[C@@H]1C=C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
The InChIKey is ZGPLWRUUBBQXPP-KEPSJGTLSA-N. The full InChI is InChI=1S/C32H34O5/c1-4-34-28(33)21-23-20-24(30-29(23)36-31(2,3)37-30)22-35-32(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-20,23,29-30H,4,21-22H2,1-3H3/t23-,29-,30+/m0/s1.
What are the key properties of ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate has a molecular weight of 498.62 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 135078176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).