(7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one

C56H108O6Si4 — CID 90929743

IUPAC(7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
SMILESC=CC=C[C@H](C)C1=CC=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC1=O
InChIInChI=1S/C56H108O6Si4/c1-28-29-31-42(3)48-33-30-32-43(4)50(61-65(24,25)55(14,15)16)39-47(59-63(20,21)53(8,9)10)36-35-44(5)51(62-66(26,27)56(17,18)19)45(6)38-41(2)34-37-49(46(7)40-58-52(48)57)60-64(22,23)54(11,12)13/h28-33,35-36,41-47,49-51H,1,34,37-40H2,2-27H3/t41-,42-,43-,44-,45+,46-,47+,49+,50-,51-/m0/s1
InChIKeyRINBJPJNCNFXOI-OGQILRPTSA-N
MW989.82 g/mol
LogP17.26
Rot. Bonds11

About (7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one

(7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one (PubChem CID 90929743) has the molecular formula C56H108O6Si4 and a molecular weight of 989.82 g/mol. Its IUPAC name is (7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one.

Molecular Properties

Compound Name(7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
PubChem CID90929743
Molecular FormulaC56H108O6Si4
Molecular Weight989.82 g/mol
Exact Mass988.72
IUPAC Name(7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
SMILESC=CC=C[C@H](C)C1=CC=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC1=O
InChIInChI=1S/C56H108O6Si4/c1-28-29-31-42(3)48-33-30-32-43(4)50(61-65(24,25)55(14,15)16)39-47(59-63(20,21)53(8,9)10)36-35-44(5)51(62-66(26,27)56(17,18)19)45(6)38-41(2)34-37-49(46(7)40-58-52(48)57)60-64(22,23)54(11,12)13/h28-33,35-36,41-47,49-51H,1,34,37-40H2,2-27H3/t41-,42-,43-,44-,45+,46-,47+,49+,50-,51-/m0/s1
InChIKeyRINBJPJNCNFXOI-OGQILRPTSA-N
XLogP17.26
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.82
LogP ≤ 517.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one with MolForge

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Related Compounds

(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
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ethyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
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ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate
CID 24886407
methyl (E)-3-[(2R,3R)-3-[(3R,5Z,7E,9E)-3-methyl-11-trimethylsilylundeca-5,7,9-trienyl]oxiran-2-yl]prop-2-enoate
CID 44471285
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-10-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 44606633
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 44606800
[(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate
CID 46872789
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,17,21-pentamethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one
CID 46872790
ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate
CID 72701906
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 101187369
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10-dihydroxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 102167390
butyl (2E,4E)-8-ethyl-5-methyl-7-tri(propan-2-yl)silyloxydeca-2,4-dienoate
CID 102343988

Frequently Asked Questions

What is the IUPAC name of (7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one?
The IUPAC name of (7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one (CID 90929743) is (7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one.
What is the SMILES notation for (7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one?
The canonical SMILES for (7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one is C=CC=C[C@H](C)C1=CC=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC1=O.
What is the InChIKey of (7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one?
The InChIKey is RINBJPJNCNFXOI-OGQILRPTSA-N. The full InChI is InChI=1S/C56H108O6Si4/c1-28-29-31-42(3)48-33-30-32-43(4)50(61-65(24,25)55(14,15)16)39-47(59-63(20,21)53(8,9)10)36-35-44(5)51(62-66(26,27)56(17,18)19)45(6)38-41(2)34-37-49(46(7)40-58-52(48)57)60-64(22,23)54(11,12)13/h28-33,35-36,41-47,49-51H,1,34,37-40H2,2-27H3/t41-,42-,43-,44-,45+,46-,47+,49+,50-,51-/m0/s1.
What are the key properties of (7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one?
(7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one has a molecular weight of 989.82 g/mol, XLogP of 17.26, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one is sourced from PubChem (CID 90929743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).