[(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate

C31H58O5Si — CID 163319753

IUPAC[(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate
SMILESC/C=C\CCC[C@@H]1C[C@@H]([C@H](C)[C@@H](/C=C(\C)C[C@@H](CCC)OC(C)=O)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C31H58O5Si/c1-13-15-16-17-19-27-22-28(35-31(9,10)34-27)24(4)29(36-37(11,12)30(6,7)8)21-23(3)20-26(18-14-2)33-25(5)32/h13,15,21,24,26-29H,14,16-20,22H2,1-12H3/b15-13-,23-21+/t24-,26+,27+,28-,29+/m0/s1
InChIKeyNXZBGMHQGFQVAP-AKPSOGDFSA-N
MW538.89 g/mol
LogP8.74
Rot. Bonds14

About [(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate

[(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate (PubChem CID 163319753) has the molecular formula C31H58O5Si and a molecular weight of 538.89 g/mol. Its IUPAC name is [(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate.

Molecular Properties

Compound Name[(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate
PubChem CID163319753
Molecular FormulaC31H58O5Si
Molecular Weight538.89 g/mol
Exact Mass538.41
IUPAC Name[(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate
SMILESC/C=C\CCC[C@@H]1C[C@@H]([C@H](C)[C@@H](/C=C(\C)C[C@@H](CCC)OC(C)=O)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C31H58O5Si/c1-13-15-16-17-19-27-22-28(35-31(9,10)34-27)24(4)29(36-37(11,12)30(6,7)8)21-23(3)20-26(18-14-2)33-25(5)32/h13,15,21,24,26-29H,14,16-20,22H2,1-12H3/b15-13-,23-21+/t24-,26+,27+,28-,29+/m0/s1
InChIKeyNXZBGMHQGFQVAP-AKPSOGDFSA-N
XLogP8.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.89
LogP ≤ 58.74
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate with MolForge

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Related Compounds

ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate
CID 25052810
(2E,5S,7S,8E,11S,13S,15R)-Ethyl 13-(tert-butyldimethylsilyloxy)-11,15-di(methoxymethoxy)-3-methyl-5,7-[(S)-methylmethylenedioxy]hexadeca-2,8-dienate
CID 56946978
(2E,5S,7S,8Z,11S,13S,15R)-Ethyl 13-(tert-butyldimethylsilyloxy)-11,15-di(methoxymethoxy)-3-methyl-5,7-[(S)-methylmethylenedioxy]hexadeca-2,8-dienate
CID 56946986
(2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol
CID 134834232
methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate
CID 134846994
tert-butyl-dimethyl-[(E,2S)-6-methyl-1-[(1R,5S,6R)-6-methyl-2,9-dioxabicyclo[3.3.1]nonan-1-yl]hept-3-en-2-yl]oxysilane
CID 134850483
(2R,3R,4S,5S,6S,7R,10E,12R,13R,14E,16R)-2-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-4,6,12,14,16-pentamethyl-3,5,13-tris(triethylsilyloxy)nonadeca-10,14-dien-7-ol
CID 134953249
bis[(Z)-but-2-enyl]-[(2R,3S)-3-methyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pent-4-en-2-yl]oxysilane
CID 135070779
(1S,2R,3E,5Z,9S,10R,11R,12S,14Z,16S,17S,18S,19Z,21S)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one
CID 139252533
(4R,8R,9R,E)-9-((4S,6R)-6-((Z)-hex-4-en-1-yl)-2,2-dimethyl-1,3-dioxan-4-yl)-8-hydroxy-6-methyldec-6-en-4-yl acetate
CID 163319752
(4R,6E,8R,9S,10S,12R,16Z)-8-((tert-butyldimethylsilyl)oxy)-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl acetate
CID 163319754
[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate
CID 59094723

Frequently Asked Questions

What is the IUPAC name of [(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate?
The IUPAC name of [(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate (CID 163319753) is [(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate.
What is the SMILES notation for [(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate?
The canonical SMILES for [(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate is C/C=C\CCC[C@@H]1C[C@@H]([C@H](C)[C@@H](/C=C(\C)C[C@@H](CCC)OC(C)=O)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of [(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate?
The InChIKey is NXZBGMHQGFQVAP-AKPSOGDFSA-N. The full InChI is InChI=1S/C31H58O5Si/c1-13-15-16-17-19-27-22-28(35-31(9,10)34-27)24(4)29(36-37(11,12)30(6,7)8)21-23(3)20-26(18-14-2)33-25(5)32/h13,15,21,24,26-29H,14,16-20,22H2,1-12H3/b15-13-,23-21+/t24-,26+,27+,28-,29+/m0/s1.
What are the key properties of [(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate?
[(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate has a molecular weight of 538.89 g/mol, XLogP of 8.74, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-methyldec-6-en-4-yl] acetate is sourced from PubChem (CID 163319753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).