6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid

C24H34O6 — CID 88933675

IUPAC6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid
SMILESCc1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(O)/C=C\C[C@H](C)O)c(C(=O)O)c(C)c1C
InChIInChI=1S/C24H34O6/c1-14-13-18(21(23(27)28)17(4)16(14)3)10-8-12-20-22(30-24(5,6)29-20)19(26)11-7-9-15(2)25/h7-8,10-11,13,15,19-20,22,25-26H,9,12H2,1-6H3,(H,27,28)/b10-8+,11-7-/t15-,19?,20-,22+/m0/s1
InChIKeyLXQDAEOWDKJYQC-DGTUIVKQSA-N
MW418.53 g/mol
LogP3.92
Rot. Bonds8

About 6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid

6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid (PubChem CID 88933675) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is 6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid.

Molecular Properties

Compound Name6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid
PubChem CID88933675
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid
SMILESCc1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(O)/C=C\C[C@H](C)O)c(C(=O)O)c(C)c1C
InChIInChI=1S/C24H34O6/c1-14-13-18(21(23(27)28)17(4)16(14)3)10-8-12-20-22(30-24(5,6)29-20)19(26)11-7-9-15(2)25/h7-8,10-11,13,15,19-20,22,25-26H,9,12H2,1-6H3,(H,27,28)/b10-8+,11-7-/t15-,19?,20-,22+/m0/s1
InChIKeyLXQDAEOWDKJYQC-DGTUIVKQSA-N
XLogP3.92
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid?
The IUPAC name of 6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid (CID 88933675) is 6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid.
What is the SMILES notation for 6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid?
The canonical SMILES for 6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid is Cc1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(O)/C=C\C[C@H](C)O)c(C(=O)O)c(C)c1C.
What is the InChIKey of 6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid?
The InChIKey is LXQDAEOWDKJYQC-DGTUIVKQSA-N. The full InChI is InChI=1S/C24H34O6/c1-14-13-18(21(23(27)28)17(4)16(14)3)10-8-12-20-22(30-24(5,6)29-20)19(26)11-7-9-15(2)25/h7-8,10-11,13,15,19-20,22,25-26H,9,12H2,1-6H3,(H,27,28)/b10-8+,11-7-/t15-,19?,20-,22+/m0/s1.
What are the key properties of 6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid?
6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid has a molecular weight of 418.53 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid is sourced from PubChem (CID 88933675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).