(2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one

C28H58O4Si2 — CID 134948846

IUPAC(2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one
SMILESC=CCCC[C@H](CC(=O)[C@H](C)[C@@H](O)CC[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H58O4Si2/c1-14-15-16-17-24(32-34(12,13)28(7,8)9)20-26(30)23(3)25(29)19-18-22(2)21-31-33(10,11)27(4,5)6/h14,22-25,29H,1,15-21H2,2-13H3/t22-,23-,24-,25+/m1/s1
InChIKeyOVOUAMYCRGFWKY-VPBXCIAMSA-N
MW514.94 g/mol
LogP8.13
Rot. Bonds16

About (2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one

(2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one (PubChem CID 134948846) has the molecular formula C28H58O4Si2 and a molecular weight of 514.94 g/mol. Its IUPAC name is (2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one.

Molecular Properties

Compound Name(2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one
PubChem CID134948846
Molecular FormulaC28H58O4Si2
Molecular Weight514.94 g/mol
Exact Mass514.39
IUPAC Name(2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one
SMILESC=CCCC[C@H](CC(=O)[C@H](C)[C@@H](O)CC[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H58O4Si2/c1-14-15-16-17-24(32-34(12,13)28(7,8)9)20-26(30)23(3)25(29)19-18-22(2)21-31-33(10,11)27(4,5)6/h14,22-25,29H,1,15-21H2,2-13H3/t22-,23-,24-,25+/m1/s1
InChIKeyOVOUAMYCRGFWKY-VPBXCIAMSA-N
XLogP8.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.94
LogP ≤ 58.13
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'}

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Related Compounds

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 10280560
(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one
CID 11767431
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 18393301
(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one
CID 10450816
(3R,4S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyldec-9-enoic acid
CID 10991561
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 11168534
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid
CID 24767554
cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one
CID 25112424
cis-(2S,3S)-2-[(1S,2R)-1-hydroxy-2-propan-2-ylpent-4-enyl]-3-(3-trimethylsilylprop-1-en-2-yl)cyclopentan-1-one
CID 102523294
(E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyldec-8-en-5-one
CID 134904239
(2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal
CID 134948843
methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate
CID 134970323

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one?
The IUPAC name of (2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one (CID 134948846) is (2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one.
What is the SMILES notation for (2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one?
The canonical SMILES for (2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one is C=CCCC[C@H](CC(=O)[C@H](C)[C@@H](O)CC[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one?
The InChIKey is OVOUAMYCRGFWKY-VPBXCIAMSA-N. The full InChI is InChI=1S/C28H58O4Si2/c1-14-15-16-17-24(32-34(12,13)28(7,8)9)20-26(30)23(3)25(29)19-18-22(2)21-31-33(10,11)27(4,5)6/h14,22-25,29H,1,15-21H2,2-13H3/t22-,23-,24-,25+/m1/s1.
What are the key properties of (2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one?
(2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one has a molecular weight of 514.94 g/mol, XLogP of 8.13, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one is sourced from PubChem (CID 134948846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).