2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid

C28H44O8Si — CID 58305088

IUPAC2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid
SMILESCOCOc1cc(OCC[Si](C)(C)C)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\CCO)c1C(=O)O
InChIInChI=1S/C28H44O8Si/c1-20(11-8-9-14-29)26-23(35-28(2,3)36-26)13-10-12-21-17-22(33-15-16-37(5,6)7)18-24(34-19-32-4)25(21)27(30)31/h8,10-12,17-18,20,23,26,29H,9,13-16,19H2,1-7H3,(H,30,31)/b11-8-,12-10+/t20?,23-,26+/m0/s1
InChIKeyXHLAVMRPYCGNTK-QPWCBBPGSA-N
MW536.74 g/mol
LogP5.58
Rot. Bonds15

About 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid

2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid (PubChem CID 58305088) has the molecular formula C28H44O8Si and a molecular weight of 536.74 g/mol. Its IUPAC name is 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid.

Molecular Properties

Compound Name2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid
PubChem CID58305088
Molecular FormulaC28H44O8Si
Molecular Weight536.74 g/mol
Exact Mass536.28
IUPAC Name2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid
SMILESCOCOc1cc(OCC[Si](C)(C)C)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\CCO)c1C(=O)O
InChIInChI=1S/C28H44O8Si/c1-20(11-8-9-14-29)26-23(35-28(2,3)36-26)13-10-12-21-17-22(33-15-16-37(5,6)7)18-24(34-19-32-4)25(21)27(30)31/h8,10-12,17-18,20,23,26,29H,9,13-16,19H2,1-7H3,(H,30,31)/b11-8-,12-10+/t20?,23-,26+/m0/s1
InChIKeyXHLAVMRPYCGNTK-QPWCBBPGSA-N
XLogP5.58
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid?
The IUPAC name of 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid (CID 58305088) is 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid.
What is the SMILES notation for 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid?
The canonical SMILES for 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid is COCOc1cc(OCC[Si](C)(C)C)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\CCO)c1C(=O)O.
What is the InChIKey of 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid?
The InChIKey is XHLAVMRPYCGNTK-QPWCBBPGSA-N. The full InChI is InChI=1S/C28H44O8Si/c1-20(11-8-9-14-29)26-23(35-28(2,3)36-26)13-10-12-21-17-22(33-15-16-37(5,6)7)18-24(34-19-32-4)25(21)27(30)31/h8,10-12,17-18,20,23,26,29H,9,13-16,19H2,1-7H3,(H,30,31)/b11-8-,12-10+/t20?,23-,26+/m0/s1.
What are the key properties of 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid?
2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid has a molecular weight of 536.74 g/mol, XLogP of 5.58, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid is sourced from PubChem (CID 58305088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).