(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

C45H80O6Si2 — CID 102167390

IUPAC(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
SMILESC=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C45H80O6Si2/c1-19-20-23-33(4)42-37(8)43(51-53(17,18)45(12,13)14)36(7)29-31(2)28-35(6)41(50-52(15,16)44(9,10)11)34(5)26-27-38(46)30-39(47)32(3)24-21-22-25-40(48)49-42/h19-28,32-39,41-43,46-47H,1,29-30H2,2-18H3/b23-20-,24-21+,25-22-,27-26-,31-28-/t32-,33+,34+,35+,36+,37-,38-,39+,41+,42+,43-/m1/s1
InChIKeyZQAOENBMDWBJET-UBOMCBABSA-N
MW773.30 g/mol
LogP11.37
Rot. Bonds7

About (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

(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 (PubChem CID 102167390) has the molecular formula C45H80O6Si2 and a molecular weight of 773.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102167390
Molecular FormulaC45H80O6Si2
Molecular Weight773.30 g/mol
Exact Mass772.55
IUPAC Name(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
SMILESC=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C45H80O6Si2/c1-19-20-23-33(4)42-37(8)43(51-53(17,18)45(12,13)14)36(7)29-31(2)28-35(6)41(50-52(15,16)44(9,10)11)34(5)26-27-38(46)30-39(47)32(3)24-21-22-25-40(48)49-42/h19-28,32-39,41-43,46-47H,1,29-30H2,2-18H3/b23-20-,24-21+,25-22-,27-26-,31-28-/t32-,33+,34+,35+,36+,37-,38-,39+,41+,42+,43-/m1/s1
InChIKeyZQAOENBMDWBJET-UBOMCBABSA-N
XLogP11.37
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.30
LogP ≤ 511.37
H-Bond Donors ≤ 52
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)C[C@H](C)[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,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?
The InChIKey is ZQAOENBMDWBJET-UBOMCBABSA-N. The full InChI is InChI=1S/C45H80O6Si2/c1-19-20-23-33(4)42-37(8)43(51-53(17,18)45(12,13)14)36(7)29-31(2)28-35(6)41(50-52(15,16)44(9,10)11)34(5)26-27-38(46)30-39(47)32(3)24-21-22-25-40(48)49-42/h19-28,32-39,41-43,46-47H,1,29-30H2,2-18H3/b23-20-,24-21+,25-22-,27-26-,31-28-/t32-,33+,34+,35+,36+,37-,38-,39+,41+,42+,43-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 773.30 g/mol, XLogP of 11.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102167390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).