(3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one

C48H92O5Si3 — CID 56930302

IUPAC(3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one
SMILESCCCCC/C=C/C(C)=C/[C@@H]1C[C@H](C)CC#CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O1
InChIInChI=1S/C48H92O5Si3/c1-21-22-23-24-26-29-37(2)34-41-35-38(3)30-27-25-28-31-42(51-54(15,16)46(6,7)8)43(52-55(17,18)47(9,10)11)33-32-39(4)36-44(40(5)45(49)50-41)53-56(19,20)48(12,13)14/h26,29,34,38-44H,21-24,28,30-33,35-36H2,1-20H3/b29-26+,37-34+/t38-,39+,40-,41-,42+,43+,44-/m1/s1
InChIKeyYLOSJWLAJKFCCR-BVRXFQBISA-N
MW833.52 g/mol
LogP14.81
Rot. Bonds12

About (3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one

(3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one (PubChem CID 56930302) has the molecular formula C48H92O5Si3 and a molecular weight of 833.52 g/mol. Its IUPAC name is (3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one.

Molecular Properties

Compound Name(3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one
PubChem CID56930302
Molecular FormulaC48H92O5Si3
Molecular Weight833.52 g/mol
Exact Mass832.63
IUPAC Name(3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one
SMILESCCCCC/C=C/C(C)=C/[C@@H]1C[C@H](C)CC#CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O1
InChIInChI=1S/C48H92O5Si3/c1-21-22-23-24-26-29-37(2)34-41-35-38(3)30-27-25-28-31-42(51-54(15,16)46(6,7)8)43(52-55(17,18)47(9,10)11)33-32-39(4)36-44(40(5)45(49)50-41)53-56(19,20)48(12,13)14/h26,29,34,38-44H,21-24,28,30-33,35-36H2,1-20H3/b29-26+,37-34+/t38-,39+,40-,41-,42+,43+,44-/m1/s1
InChIKeyYLOSJWLAJKFCCR-BVRXFQBISA-N
XLogP14.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.52
LogP ≤ 514.81
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one with MolForge

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Related Compounds

[(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate
CID 56930163
ethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 56590591
[(1R,2E)-1-[(2R,5R)-5-but-2-ynyloxolan-2-yl]-5-methylhexa-2,4-dienyl] 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-trimethylstannylbut-3-enyl]-3-methyloxolan-2-yl]acetate
CID 72374789
[(1R,2E)-1-[(2R,5R)-5-but-2-ynyloxolan-2-yl]-5-methylhexa-2,4-dienyl] 2-[(2S,3R,5R)-3-methyl-5-[(E,1S,2R,6R,7S,9R,10S)-1,2,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,10-trimethyl-3-methylidene-9-triethylsilyloxytridec-4-en-11-ynyl]oxolan-2-yl]acetate
CID 72374791
(1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-18-triethylsilyloxy-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-en-20-yn-4-one
CID 72374906
(1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-en-20-yn-4-one
CID 72374907
methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate
CID 134901236
(1R,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yne-5,13-dione
CID 134918971
methyl (2R,5Z,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate
CID 134976161
[(4Z)-7-methoxy-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
CID 23069876
[(4Z)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
CID 23078984
[(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate
CID 59614505

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one?
The IUPAC name of (3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one (CID 56930302) is (3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one.
What is the SMILES notation for (3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one?
The canonical SMILES for (3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one is CCCCC/C=C/C(C)=C/[C@@H]1C[C@H](C)CC#CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O1.
What is the InChIKey of (3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one?
The InChIKey is YLOSJWLAJKFCCR-BVRXFQBISA-N. The full InChI is InChI=1S/C48H92O5Si3/c1-21-22-23-24-26-29-37(2)34-41-35-38(3)30-27-25-28-31-42(51-54(15,16)46(6,7)8)43(52-55(17,18)47(9,10)11)33-32-39(4)36-44(40(5)45(49)50-41)53-56(19,20)48(12,13)14/h26,29,34,38-44H,21-24,28,30-33,35-36H2,1-20H3/b29-26+,37-34+/t38-,39+,40-,41-,42+,43+,44-/m1/s1.
What are the key properties of (3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one?
(3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one has a molecular weight of 833.52 g/mol, XLogP of 14.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one is sourced from PubChem (CID 56930302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).