(2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one

C40H80O4Si2 — CID 134940134

IUPAC(2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one
SMILESCCCCCCCCCC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(\C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H80O4Si2/c1-18-19-20-21-22-23-24-25-26-31(3)38(44-46(16,17)40(11,12)13)34(6)28-33(5)37(42)35(7)36(41)32(4)27-30(2)29-43-45(14,15)39(8,9)10/h27-28,31-32,34-35,37-38,42H,18-26,29H2,1-17H3/b30-27+,33-28+/t31-,32+,34-,35+,37+,38+/m0/s1
InChIKeyHIVPEBFYGMZPQL-LMWUQVRCSA-N
MW681.25 g/mol
LogP12.30
Rot. Bonds22

About (2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one

(2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one (PubChem CID 134940134) has the molecular formula C40H80O4Si2 and a molecular weight of 681.25 g/mol. Its IUPAC name is (2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one.

Molecular Properties

Compound Name(2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one
PubChem CID134940134
Molecular FormulaC40H80O4Si2
Molecular Weight681.25 g/mol
Exact Mass680.56
IUPAC Name(2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one
SMILESCCCCCCCCCC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(\C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H80O4Si2/c1-18-19-20-21-22-23-24-25-26-31(3)38(44-46(16,17)40(11,12)13)34(6)28-33(5)37(42)35(7)36(41)32(4)27-30(2)29-43-45(14,15)39(8,9)10/h27-28,31-32,34-35,37-38,42H,18-26,29H2,1-17H3/b30-27+,33-28+/t31-,32+,34-,35+,37+,38+/m0/s1
InChIKeyHIVPEBFYGMZPQL-LMWUQVRCSA-N
XLogP12.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.25
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one?
The IUPAC name of (2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one (CID 134940134) is (2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one.
What is the SMILES notation for (2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one?
The canonical SMILES for (2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one is CCCCCCCCCC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(\C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one?
The InChIKey is HIVPEBFYGMZPQL-LMWUQVRCSA-N. The full InChI is InChI=1S/C40H80O4Si2/c1-18-19-20-21-22-23-24-25-26-31(3)38(44-46(16,17)40(11,12)13)34(6)28-33(5)37(42)35(7)36(41)32(4)27-30(2)29-43-45(14,15)39(8,9)10/h27-28,31-32,34-35,37-38,42H,18-26,29H2,1-17H3/b30-27+,33-28+/t31-,32+,34-,35+,37+,38+/m0/s1.
What are the key properties of (2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one?
(2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one has a molecular weight of 681.25 g/mol, XLogP of 12.30, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R,6S,7S,8E,10S,11R,12S)-1,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,4,6,8,10,12-hexamethyldocosa-2,8-dien-5-one is sourced from PubChem (CID 134940134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).