(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one

C56H108O6Si4 — CID 134982369

IUPAC(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
SMILESC=C/C=C\[C@H](C)C1OC(=O)/C=C\C=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]1C
InChIInChI=1S/C56H108O6Si4/c1-28-29-32-43(4)52-46(7)48(60-64(22,23)54(11,12)13)38-35-41(2)39-45(6)51(62-66(26,27)56(17,18)19)44(5)36-37-47(59-63(20,21)53(8,9)10)40-49(61-65(24,25)55(14,15)16)42(3)33-30-31-34-50(57)58-52/h28-34,36-37,41-49,51-52H,1,35,38-40H2,2-27H3/b32-29-,33-30+,34-31-,37-36-/t41-,42+,43-,44-,45-,46-,47+,48+,49-,51-,52?/m0/s1
InChIKeyCDJINJKBRTZIOT-RWLIDDGASA-N
MW989.82 g/mol
LogP17.26
Rot. Bonds11

About (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one

(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one (PubChem CID 134982369) has the molecular formula C56H108O6Si4 and a molecular weight of 989.82 g/mol. Its IUPAC name is (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one.

Molecular Properties

Compound Name(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
PubChem CID134982369
Molecular FormulaC56H108O6Si4
Molecular Weight989.82 g/mol
Exact Mass988.72
IUPAC Name(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
SMILESC=C/C=C\[C@H](C)C1OC(=O)/C=C\C=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]1C
InChIInChI=1S/C56H108O6Si4/c1-28-29-32-43(4)52-46(7)48(60-64(22,23)54(11,12)13)38-35-41(2)39-45(6)51(62-66(26,27)56(17,18)19)44(5)36-37-47(59-63(20,21)53(8,9)10)40-49(61-65(24,25)55(14,15)16)42(3)33-30-31-34-50(57)58-52/h28-34,36-37,41-49,51-52H,1,35,38-40H2,2-27H3/b32-29-,33-30+,34-31-,37-36-/t41-,42+,43-,44-,45-,46-,47+,48+,49-,51-,52?/m0/s1
InChIKeyCDJINJKBRTZIOT-RWLIDDGASA-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 (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-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

(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,14,20-trihydroxy-10-methoxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 16739315
ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
CID 10926661
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 10974685
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
ethyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 11619467
(2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one
CID 15965829
ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate
CID 24886407
methyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 25022837
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

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one?
The IUPAC name of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one (CID 134982369) is (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-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 (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one?
The canonical SMILES for (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one is C=C/C=C\[C@H](C)C1OC(=O)/C=C\C=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]1C.
What is the InChIKey of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one?
The InChIKey is CDJINJKBRTZIOT-RWLIDDGASA-N. The full InChI is InChI=1S/C56H108O6Si4/c1-28-29-32-43(4)52-46(7)48(60-64(22,23)54(11,12)13)38-35-41(2)39-45(6)51(62-66(26,27)56(17,18)19)44(5)36-37-47(59-63(20,21)53(8,9)10)40-49(61-65(24,25)55(14,15)16)42(3)33-30-31-34-50(57)58-52/h28-34,36-37,41-49,51-52H,1,35,38-40H2,2-27H3/b32-29-,33-30+,34-31-,37-36-/t41-,42+,43-,44-,45-,46-,47+,48+,49-,51-,52?/m0/s1.
What are the key properties of (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one?
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-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 (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-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 134982369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).