(3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol

C44H64O8Si — CID 10747636

IUPAC(3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol
SMILESCOCO[C@H]([C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)C#C[C@@H](O)[C@H](C)[C@H](OCOC)[C@H](C)CCOCc1ccc(OC)cc1
InChIInChI=1S/C44H64O8Si/c1-33(21-26-41(45)36(4)43(51-32-47-9)34(2)27-28-49-30-37-22-24-38(48-10)25-23-37)42(50-31-46-8)35(3)29-52-53(44(5,6)7,39-17-13-11-14-18-39)40-19-15-12-16-20-40/h11-20,22-25,33-36,41-43,45H,27-32H2,1-10H3/t33-,34+,35+,36-,41+,42-,43+/m0/s1
InChIKeyQSJUBWSZJZJVBX-HEGWWBBYSA-N
MW749.07 g/mol
LogP7.07
Rot. Bonds22

About (3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol

(3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol (PubChem CID 10747636) has the molecular formula C44H64O8Si and a molecular weight of 749.07 g/mol. Its IUPAC name is (3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol.

Molecular Properties

Compound Name(3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol
PubChem CID10747636
Molecular FormulaC44H64O8Si
Molecular Weight749.07 g/mol
Exact Mass748.44
IUPAC Name(3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol
SMILESCOCO[C@H]([C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)C#C[C@@H](O)[C@H](C)[C@H](OCOC)[C@H](C)CCOCc1ccc(OC)cc1
InChIInChI=1S/C44H64O8Si/c1-33(21-26-41(45)36(4)43(51-32-47-9)34(2)27-28-49-30-37-22-24-38(48-10)25-23-37)42(50-31-46-8)35(3)29-52-53(44(5,6)7,39-17-13-11-14-18-39)40-19-15-12-16-20-40/h11-20,22-25,33-36,41-43,45H,27-32H2,1-10H3/t33-,34+,35+,36-,41+,42-,43+/m0/s1
InChIKeyQSJUBWSZJZJVBX-HEGWWBBYSA-N
XLogP7.07
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.07
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol with MolForge

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Related Compounds

(3S,7S,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-3,7-bis(phenylmethoxy)dec-5-yn-4-ol
CID 11983685
(2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol
CID 11542185
tert-butyl-[(2S,3R,4R)-3-(methoxymethoxy)-2,4-dimethylhex-5-enoxy]-diphenylsilane
CID 132549370
(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol
CID 142497064
tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
CID 100990270
1-[tert-butyl(diphenyl)silyl]oxy-5-phenylmethoxypentan-2-ol
CID 11762130
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
tert-butyl-[(2S,3S,4R,5S,6S)-2-methoxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptoxy]-diphenylsilane
CID 11556737
ethyl (2R,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2,4-dimethylpentanoate
CID 11134524
(3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol
CID 102380785
(1R,2R,3R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-3-methyl-5-phenylmethoxypentan-1-ol
CID 134866735
(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methylpentan-1-ol
CID 11742663

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol?
The IUPAC name of (3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol (CID 10747636) is (3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol.
What is the SMILES notation for (3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol?
The canonical SMILES for (3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol is COCO[C@H]([C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)C#C[C@@H](O)[C@H](C)[C@H](OCOC)[C@H](C)CCOCc1ccc(OC)cc1.
What is the InChIKey of (3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol?
The InChIKey is QSJUBWSZJZJVBX-HEGWWBBYSA-N. The full InChI is InChI=1S/C44H64O8Si/c1-33(21-26-41(45)36(4)43(51-32-47-9)34(2)27-28-49-30-37-22-24-38(48-10)25-23-37)42(50-31-46-8)35(3)29-52-53(44(5,6)7,39-17-13-11-14-18-39)40-19-15-12-16-20-40/h11-20,22-25,33-36,41-43,45H,27-32H2,1-10H3/t33-,34+,35+,36-,41+,42-,43+/m0/s1.
What are the key properties of (3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol?
(3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol has a molecular weight of 749.07 g/mol, XLogP of 7.07, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol is sourced from PubChem (CID 10747636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).