(E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol

C28H54O4Si — CID 53342541

IUPAC(E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol
SMILESC=CCCC[C@@H]1C[C@@H]([C@H](C)[C@H](O)/C=C(\C)C[C@@H](CCC)O[Si](CC)(CC)CC)OC(C)(C)O1
InChIInChI=1S/C28H54O4Si/c1-10-15-16-18-24-21-27(31-28(8,9)30-24)23(7)26(29)20-22(6)19-25(17-11-2)32-33(12-3,13-4)14-5/h10,20,23-27,29H,1,11-19,21H2,2-9H3/b22-20+/t23-,24-,25-,26-,27+/m1/s1
InChIKeyJZFRKTRVDMADBE-PKBCAEOESA-N
MW482.82 g/mol
LogP7.78
Rot. Bonds16

About (E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol

(E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol (PubChem CID 53342541) has the molecular formula C28H54O4Si and a molecular weight of 482.82 g/mol. Its IUPAC name is (E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol.

Molecular Properties

Compound Name(E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol
PubChem CID53342541
Molecular FormulaC28H54O4Si
Molecular Weight482.82 g/mol
Exact Mass482.38
IUPAC Name(E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol
SMILESC=CCCC[C@@H]1C[C@@H]([C@H](C)[C@H](O)/C=C(\C)C[C@@H](CCC)O[Si](CC)(CC)CC)OC(C)(C)O1
InChIInChI=1S/C28H54O4Si/c1-10-15-16-18-24-21-27(31-28(8,9)30-24)23(7)26(29)20-22(6)19-25(17-11-2)32-33(12-3,13-4)14-5/h10,20,23-27,29H,1,11-19,21H2,2-9H3/b22-20+/t23-,24-,25-,26-,27+/m1/s1
InChIKeyJZFRKTRVDMADBE-PKBCAEOESA-N
XLogP7.78
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.82
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol?
The IUPAC name of (E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol (CID 53342541) is (E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol.
What is the SMILES notation for (E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol?
The canonical SMILES for (E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol is C=CCCC[C@@H]1C[C@@H]([C@H](C)[C@H](O)/C=C(\C)C[C@@H](CCC)O[Si](CC)(CC)CC)OC(C)(C)O1.
What is the InChIKey of (E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol?
The InChIKey is JZFRKTRVDMADBE-PKBCAEOESA-N. The full InChI is InChI=1S/C28H54O4Si/c1-10-15-16-18-24-21-27(31-28(8,9)30-24)23(7)26(29)20-22(6)19-25(17-11-2)32-33(12-3,13-4)14-5/h10,20,23-27,29H,1,11-19,21H2,2-9H3/b22-20+/t23-,24-,25-,26-,27+/m1/s1.
What are the key properties of (E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol?
(E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol has a molecular weight of 482.82 g/mol, XLogP of 7.78, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,7R)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-methyl-7-triethylsilyloxydec-4-en-3-ol is sourced from PubChem (CID 53342541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).