(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione

C54H112O9Si5 — CID 11263235

IUPAC(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C54H112O9Si5/c1-29-67(30-2,31-3)62-47-40(9)37-58-51(56)50(61-66(27,28)54(19,20)21)49(57-22)43(12)48(63-68(32-4,33-5)34-6)42(11)46(60-65(25,26)53(16,17)18)39(8)35-38(7)44(55)36-45(41(47)10)59-64(23,24)52(13,14)15/h35,38,40-43,45-50H,29-34,36-37H2,1-28H3/b39-35+/t38-,40-,41+,42+,43+,45-,46-,47+,48-,49-,50+/m0/s1
InChIKeyBSKDHOGILQMJLD-SDGIIONVSA-N
MW1045.91 g/mol
LogP15.60
Rot. Bonds17

About (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione

(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione (PubChem CID 11263235) has the molecular formula C54H112O9Si5 and a molecular weight of 1045.91 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
PubChem CID11263235
Molecular FormulaC54H112O9Si5
Molecular Weight1045.91 g/mol
Exact Mass1044.72
IUPAC Name(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C54H112O9Si5/c1-29-67(30-2,31-3)62-47-40(9)37-58-51(56)50(61-66(27,28)54(19,20)21)49(57-22)43(12)48(63-68(32-4,33-5)34-6)42(11)46(60-65(25,26)53(16,17)18)39(8)35-38(7)44(55)36-45(41(47)10)59-64(23,24)52(13,14)15/h35,38,40-43,45-50H,29-34,36-37H2,1-28H3/b39-35+/t38-,40-,41+,42+,43+,45-,46-,47+,48-,49-,50+/m0/s1
InChIKeyBSKDHOGILQMJLD-SDGIIONVSA-N
XLogP15.60
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.91
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione with MolForge

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Related Compounds

methyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 102399782
prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 11468249
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-ene-2-carbaldehyde
CID 16056261
(3E,9E,12S,15E,17R,19S,22R,23S,24R,26S)-3,12,16,17,24,26-hexamethyl-14-methylidene-17,19,22,23-tetrakis(triethylsilyloxy)-1-oxacyclohexacosa-3,9,15-triene-2,8,21-trione
CID 24898432
tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 57342229
(3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S,2E,4S,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone
CID 101857183
(E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-2,17-dihydroxy-3-methoxy-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoic acid
CID 102399785
(E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoic acid
CID 134866213
(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
CID 134969612
(2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid
CID 134969797
(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
CID 135027416

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione?
The IUPAC name of (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione (CID 11263235) is (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione.
What is the SMILES notation for (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione?
The canonical SMILES for (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione is CC[Si](CC)(CC)O[C@@H]1[C@@H](C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione?
The InChIKey is BSKDHOGILQMJLD-SDGIIONVSA-N. The full InChI is InChI=1S/C54H112O9Si5/c1-29-67(30-2,31-3)62-47-40(9)37-58-51(56)50(61-66(27,28)54(19,20)21)49(57-22)43(12)48(63-68(32-4,33-5)34-6)42(11)46(60-65(25,26)53(16,17)18)39(8)35-38(7)44(55)36-45(41(47)10)59-64(23,24)52(13,14)15/h35,38,40-43,45-50H,29-34,36-37H2,1-28H3/b39-35+/t38-,40-,41+,42+,43+,45-,46-,47+,48-,49-,50+/m0/s1.
What are the key properties of (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione?
(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione has a molecular weight of 1045.91 g/mol, XLogP of 15.60, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione is sourced from PubChem (CID 11263235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).