[(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate

C30H34O8 — CID 102439479

IUPAC[(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)O[C@H]([C@@H](OC(=O)c2ccc(C=C)cc2)[C@@H]2COC(C)(C)O2)[C@@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C30H34O8/c1-7-19-9-13-21(14-10-19)27(31)35-25(23-17-33-29(3,4)37-23)26(24-18-34-30(5,6)38-24)36-28(32)22-15-11-20(8-2)12-16-22/h7-16,23-26H,1-2,17-18H2,3-6H3/t23-,24-,25-,26-/m0/s1
InChIKeyAMSJXZQSHXRQBG-CQJMVLFOSA-N
MW522.59 g/mol
LogP5.03
Rot. Bonds9

About [(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate

[(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate (PubChem CID 102439479) has the molecular formula C30H34O8 and a molecular weight of 522.59 g/mol. Its IUPAC name is [(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate.

Molecular Properties

Compound Name[(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate
PubChem CID102439479
Molecular FormulaC30H34O8
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Name[(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)O[C@H]([C@@H](OC(=O)c2ccc(C=C)cc2)[C@@H]2COC(C)(C)O2)[C@@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C30H34O8/c1-7-19-9-13-21(14-10-19)27(31)35-25(23-17-33-29(3,4)37-23)26(24-18-34-30(5,6)38-24)36-28(32)22-15-11-20(8-2)12-16-22/h7-16,23-26H,1-2,17-18H2,3-6H3/t23-,24-,25-,26-/m0/s1
InChIKeyAMSJXZQSHXRQBG-CQJMVLFOSA-N
XLogP5.03
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate?
The IUPAC name of [(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate (CID 102439479) is [(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate.
What is the SMILES notation for [(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate?
The canonical SMILES for [(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate is C=Cc1ccc(C(=O)O[C@H]([C@@H](OC(=O)c2ccc(C=C)cc2)[C@@H]2COC(C)(C)O2)[C@@H]2COC(C)(C)O2)cc1.
What is the InChIKey of [(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate?
The InChIKey is AMSJXZQSHXRQBG-CQJMVLFOSA-N. The full InChI is InChI=1S/C30H34O8/c1-7-19-9-13-21(14-10-19)27(31)35-25(23-17-33-29(3,4)37-23)26(24-18-34-30(5,6)38-24)36-28(32)22-15-11-20(8-2)12-16-22/h7-16,23-26H,1-2,17-18H2,3-6H3/t23-,24-,25-,26-/m0/s1.
What are the key properties of [(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate?
[(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate has a molecular weight of 522.59 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate is sourced from PubChem (CID 102439479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).