(E,2R,7R)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)oct-4-en-1-ol

C21H42O5Si — CID 10787316

IUPAC(E,2R,7R)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)oct-4-en-1-ol
SMILESC/C(=C\C[C@H](C[C@H]1COC(C)(C)O1)OCOCC[Si](C)(C)C)C[C@@H](C)CO
InChIInChI=1S/C21H42O5Si/c1-17(12-18(2)14-22)8-9-19(13-20-15-25-21(3,4)26-20)24-16-23-10-11-27(5,6)7/h8,18-20,22H,9-16H2,1-7H3/b17-8+/t18-,19-,20+/m1/s1
InChIKeyYWNHQLFVWSRHJD-SBTDPBRJSA-N
MW402.65 g/mol
LogP4.58
Rot. Bonds13

About (E,2R,7R)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)oct-4-en-1-ol

(E,2R,7R)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)oct-4-en-1-ol (PubChem CID 10787316) has the molecular formula C21H42O5Si and a molecular weight of 402.65 g/mol. Its IUPAC name is (E,2R,7R)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)oct-4-en-1-ol.

Molecular Properties

Compound Name(E,2R,7R)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)oct-4-en-1-ol
PubChem CID10787316
Molecular FormulaC21H42O5Si
Molecular Weight402.65 g/mol
Exact Mass402.28
IUPAC Name(E,2R,7R)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)oct-4-en-1-ol
SMILESC/C(=C\C[C@H](C[C@H]1COC(C)(C)O1)OCOCC[Si](C)(C)C)C[C@@H](C)CO
InChIInChI=1S/C21H42O5Si/c1-17(12-18(2)14-22)8-9-19(13-20-15-25-21(3,4)26-20)24-16-23-10-11-27(5,6)7/h8,18-20,22H,9-16H2,1-7H3/b17-8+/t18-,19-,20+/m1/s1
InChIKeyYWNHQLFVWSRHJD-SBTDPBRJSA-N
XLogP4.58
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.65
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-en-1-ol
CID 139252220
(2R,3R,4R)-3-Hydroxy-4-(2,5-dioxolanyl)-4,5-dimethyl-1,2-bis(triisopropylsilyloxy)-5(E)-octene
CID 145721713
(E,2R,3R)-4-(1,3-dioxolan-2-yl)-4,5-dimethyl-1,2-bis[tri(propan-2-yl)silyloxy]oct-5-en-3-ol
CID 145994804
(Z)-6-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-4-(trimethylsilylmethyl)hex-3-en-1-ol
CID 11130844
(2S,3E,5R,6S,7S,9E)-8-methoxy-7-(methoxymethoxy)-2,4,6-trimethyl-5-triethylsilyloxytetradeca-3,9,13-trien-1-ol
CID 57586764
(2S,3E,5R,6S,7S,8S,9E)-8-methoxy-7-(methoxymethoxy)-2,4,6-trimethyl-5-triethylsilyloxytetradeca-3,9,13-trien-1-ol
CID 57586772
2-[(4S,5S)-5-[(Z,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 58304758
2-[(4S,5S)-5-[(Z)-1-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 58304780
2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 58304953
(Z)-1-[(4R,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-en-1-ol
CID 59467047
tert-butyl-[2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane
CID 60124818
(2S,3E,5S,6S,7S,9E)-8-methoxy-7-(methoxymethoxy)-2,4,6-trimethyl-5-triethylsilyloxytetradeca-3,9,13-trien-1-ol
CID 88399248

Frequently Asked Questions

What is the IUPAC name of (E,2R,7R)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)oct-4-en-1-ol?
The IUPAC name of (E,2R,7R)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)oct-4-en-1-ol (CID 10787316) is (E,2R,7R)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)oct-4-en-1-ol.
What is the SMILES notation for (E,2R,7R)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)oct-4-en-1-ol?
The canonical SMILES for (E,2R,7R)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)oct-4-en-1-ol is C/C(=C\C[C@H](C[C@H]1COC(C)(C)O1)OCOCC[Si](C)(C)C)C[C@@H](C)CO.
What is the InChIKey of (E,2R,7R)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)oct-4-en-1-ol?
The InChIKey is YWNHQLFVWSRHJD-SBTDPBRJSA-N. The full InChI is InChI=1S/C21H42O5Si/c1-17(12-18(2)14-22)8-9-19(13-20-15-25-21(3,4)26-20)24-16-23-10-11-27(5,6)7/h8,18-20,22H,9-16H2,1-7H3/b17-8+/t18-,19-,20+/m1/s1.
What are the key properties of (E,2R,7R)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)oct-4-en-1-ol?
(E,2R,7R)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)oct-4-en-1-ol has a molecular weight of 402.65 g/mol, XLogP of 4.58, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,7R)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-7-(2-trimethylsilylethoxymethoxy)oct-4-en-1-ol is sourced from PubChem (CID 10787316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).