(4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione

C26H46O10Si — CID 135027952

IUPAC(4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione
SMILESCOCCOCO[C@@H]1/C=C/C(=O)O[C@H](C)CC(=O)O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CCC(=O)O[C@H]1C
InChIInChI=1S/C26H46O10Si/c1-18-16-25(29)35-20(3)22(36-37(8,9)26(4,5)6)11-13-24(28)34-19(2)21(10-12-23(27)33-18)32-17-31-15-14-30-7/h10,12,18-22H,11,13-17H2,1-9H3/b12-10+/t18-,19+,20+,21-,22-/m1/s1
InChIKeyKIPMQHLZQUBCBJ-OMPAJDEKSA-N
MW546.73 g/mol
LogP3.92
Rot. Bonds8

About (4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione

(4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione (PubChem CID 135027952) has the molecular formula C26H46O10Si and a molecular weight of 546.73 g/mol. Its IUPAC name is (4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione.

Molecular Properties

Compound Name(4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione
PubChem CID135027952
Molecular FormulaC26H46O10Si
Molecular Weight546.73 g/mol
Exact Mass546.29
IUPAC Name(4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione
SMILESCOCCOCO[C@@H]1/C=C/C(=O)O[C@H](C)CC(=O)O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CCC(=O)O[C@H]1C
InChIInChI=1S/C26H46O10Si/c1-18-16-25(29)35-20(3)22(36-37(8,9)26(4,5)6)11-13-24(28)34-19(2)21(10-12-23(27)33-18)32-17-31-15-14-30-7/h10,12,18-22H,11,13-17H2,1-9H3/b12-10+/t18-,19+,20+,21-,22-/m1/s1
InChIKeyKIPMQHLZQUBCBJ-OMPAJDEKSA-N
XLogP3.92
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.73
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze (4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione with MolForge

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Related Compounds

[(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
CID 10553817
methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11785884
(4R,5S,6S)-6-[(Z,3S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(methoxymethoxy)hept-1-enyl]-4-methoxy-5-(methoxymethoxy)oxan-2-one
CID 101889701
[(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate
CID 135027951
methyl (3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 46188003
dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
CID 58409716
dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
CID 67083414
Dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
CID 67083415
Methyl Rac-(Z4S,5R,6S)-6-(tert-butyldimethylsilyloxy)-4,5-(dimethylmethylenedioxy)-3-(methoxycarbonyl)-2-tridecenoate
CID 87261881
dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
CID 123244933
dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
CID 123514746
ethyl (3aR,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 174141709

Frequently Asked Questions

What is the IUPAC name of (4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione?
The IUPAC name of (4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione (CID 135027952) is (4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione.
What is the SMILES notation for (4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione?
The canonical SMILES for (4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione is COCCOCO[C@@H]1/C=C/C(=O)O[C@H](C)CC(=O)O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CCC(=O)O[C@H]1C.
What is the InChIKey of (4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione?
The InChIKey is KIPMQHLZQUBCBJ-OMPAJDEKSA-N. The full InChI is InChI=1S/C26H46O10Si/c1-18-16-25(29)35-20(3)22(36-37(8,9)26(4,5)6)11-13-24(28)34-19(2)21(10-12-23(27)33-18)32-17-31-15-14-30-7/h10,12,18-22H,11,13-17H2,1-9H3/b12-10+/t18-,19+,20+,21-,22-/m1/s1.
What are the key properties of (4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione?
(4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione has a molecular weight of 546.73 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione is sourced from PubChem (CID 135027952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).