2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetic acid;bis(1-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]propan-2-one);4-(2-hydroxyethyl)phenol;2-(4-hydroxyphenyl)ethyl 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate;2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate

C83H114O22 — CID 157470444

About 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetic acid;bis(1-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]propan-2-one);4-(2-hydroxyethyl)phenol;2-(4-hydroxyphenyl)ethyl 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate;2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate

2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetic acid;bis(1-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]propan-2-one);4-(2-hydroxyethyl)phenol;2-(4-hydroxyphenyl)ethyl 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate;2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate (PubChem CID 157470444) has the molecular formula C83H114O22 and a molecular weight of 1463.80 g/mol. Its IUPAC name is 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetic acid;bis(1-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]propan-2-one);4-(2-hydroxyethyl)phenol;2-(4-hydroxyphenyl)ethyl 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate;2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate.

Molecular Properties

• Compound Name: 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetic acid;bis(1-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]propan-2-one);4-(2-hydroxyethyl)phenol;2-(4-hydroxyphenyl)ethyl 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate;2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
• PubChem CID: 157470444
• Molecular Formula: C83H114O22
• Molecular Weight: 1463.80 g/mol
• Exact Mass: 1462.78
• IUPAC Name: 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetic acid;bis(1-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]propan-2-one);4-(2-hydroxyethyl)phenol;2-(4-hydroxyphenyl)ethyl 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate;2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
• SMILES: C/C=C(/C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)cc1.C/C=C1\[C@H](CC(=O)O)C[C@H]2OC(C)(C)O[C@@H]12.C/C=C1\[C@H](CC(=O)OCCc2ccc(O)cc2)C[C@H]2OC(C)(C)O[C@@H]12.C/C=C1\[C@H](CC(C)=O)C[C@H]2OC(C)(C)O[C@@H]12.C/C=C1\[C@H](CC(C)=O)C[C@H]2OC(C)(C)O[C@@H]12.OCCc1ccc(O)cc1
• InChI: InChI=1S/C20H26O5.C17H20O5.2C13H20O3.C12H18O4.C8H10O2/c1-4-16-14(11-17-19(16)25-20(2,3)24-17)12-18(22)23-10-9-13-5-7-15(21)8-6-13;1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13;2*1-5-10-9(6-8(2)14)7-11-12(10)16-13(3,4)15-11;1-4-8-7(6-10(13)14)5-9-11(8)16-12(2,3)15-9;9-6-5-7-1-3-8(10)4-2-7/h4-8,14,17,19,21H,9-12H2,1-3H3;2-6,9,12,15,20H,7-8,10-11H2,1H3;2*5,9,11-12H,6-7H2,1-4H3;4,7,9,11H,5-6H2,1-3H3,(H,13,14);1-4,9-10H,5-6H2/b16-4+;14-2-;2*10-5+;8-4+;/t14-,17+,19-;15-;2*9-,11-,12+;7-,9+,11-;/m00110./s1
• InChIKey: BUYWLFXMBCBVPJ-QJNKRTQWSA-N
• XLogP: 13.35
• TPSA: 312.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.80
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetic acid;bis(1-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]propan-2-one);4-(2-hydroxyethyl)phenol;2-(4-hydroxyphenyl)ethyl 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate;2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?

The IUPAC name of 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetic acid;bis(1-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]propan-2-one);4-(2-hydroxyethyl)phenol;2-(4-hydroxyphenyl)ethyl 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate;2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate (CID 157470444) is 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetic acid;bis(1-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]propan-2-one);4-(2-hydroxyethyl)phenol;2-(4-hydroxyphenyl)ethyl 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate;2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate.

What is the SMILES notation for 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetic acid;bis(1-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]propan-2-one);4-(2-hydroxyethyl)phenol;2-(4-hydroxyphenyl)ethyl 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate;2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?

The canonical SMILES for 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetic acid;bis(1-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]propan-2-one);4-(2-hydroxyethyl)phenol;2-(4-hydroxyphenyl)ethyl 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate;2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate is C/C=C(/C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)cc1.C/C=C1\[C@H](CC(=O)O)C[C@H]2OC(C)(C)O[C@@H]12.C/C=C1\[C@H](CC(=O)OCCc2ccc(O)cc2)C[C@H]2OC(C)(C)O[C@@H]12.C/C=C1\[C@H](CC(C)=O)C[C@H]2OC(C)(C)O[C@@H]12.C/C=C1\[C@H](CC(C)=O)C[C@H]2OC(C)(C)O[C@@H]12.OCCc1ccc(O)cc1.

What is the InChIKey of 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetic acid;bis(1-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]propan-2-one);4-(2-hydroxyethyl)phenol;2-(4-hydroxyphenyl)ethyl 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate;2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?

The InChIKey is BUYWLFXMBCBVPJ-QJNKRTQWSA-N. The full InChI is InChI=1S/C20H26O5.C17H20O5.2C13H20O3.C12H18O4.C8H10O2/c1-4-16-14(11-17-19(16)25-20(2,3)24-17)12-18(22)23-10-9-13-5-7-15(21)8-6-13;1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13;2*1-5-10-9(6-8(2)14)7-11-12(10)16-13(3,4)15-11;1-4-8-7(6-10(13)14)5-9-11(8)16-12(2,3)15-9;9-6-5-7-1-3-8(10)4-2-7/h4-8,14,17,19,21H,9-12H2,1-3H3;2-6,9,12,15,20H,7-8,10-11H2,1H3;2*5,9,11-12H,6-7H2,1-4H3;4,7,9,11H,5-6H2,1-3H3,(H,13,14);1-4,9-10H,5-6H2/b16-4+;14-2-;2*10-5+;8-4+;/t14-,17+,19-;15-;2*9-,11-,12+;7-,9+,11-;/m00110./s1.

What are the key properties of 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetic acid;bis(1-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]propan-2-one);4-(2-hydroxyethyl)phenol;2-(4-hydroxyphenyl)ethyl 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate;2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?

2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetic acid;bis(1-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]propan-2-one);4-(2-hydroxyethyl)phenol;2-(4-hydroxyphenyl)ethyl 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate;2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate has a molecular weight of 1463.80 g/mol, XLogP of 13.35, 22 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetic acid;bis(1-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]propan-2-one);4-(2-hydroxyethyl)phenol;2-(4-hydroxyphenyl)ethyl 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate;2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate is sourced from PubChem (CID 157470444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).