[(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate

C30H62O5Si — CID 158504321

IUPAC[(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate
SMILESCC[C@@H](C)[C@@H](OC)[C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)OC)OC(=O)C(C)C
InChIInChI=1S/C30H62O5Si/c1-16-22(6)28(33-13)24(8)25(34-29(31)21(4)5)18-17-23(7)27(32-12)19-26(20(2)3)35-36(14,15)30(9,10)11/h20-28H,16-19H2,1-15H3/t22-,23+,24+,25-,26+,27+,28-/m1/s1
InChIKeyHKHAZOGQEBKIED-TYDZDBEGSA-N
MW530.91 g/mol
LogP8.12
Rot. Bonds17

About [(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate

[(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate (PubChem CID 158504321) has the molecular formula C30H62O5Si and a molecular weight of 530.91 g/mol. Its IUPAC name is [(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate
PubChem CID158504321
Molecular FormulaC30H62O5Si
Molecular Weight530.91 g/mol
Exact Mass530.44
IUPAC Name[(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate
SMILESCC[C@@H](C)[C@@H](OC)[C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)OC)OC(=O)C(C)C
InChIInChI=1S/C30H62O5Si/c1-16-22(6)28(33-13)24(8)25(34-29(31)21(4)5)18-17-23(7)27(32-12)19-26(20(2)3)35-36(14,15)30(9,10)11/h20-28H,16-19H2,1-15H3/t22-,23+,24+,25-,26+,27+,28-/m1/s1
InChIKeyHKHAZOGQEBKIED-TYDZDBEGSA-N
XLogP8.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.91
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(3R,4R,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnonan-3-yl] acetate
CID 58876335
ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate
CID 56591110
ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate
CID 134845346
1-[Tert-butyl(dimethyl)silyl]oxynonan-5-yl acetate
CID 134880795
[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylheptyl] 2,2-dimethylpropanoate
CID 134931595
1,3,5,7,11,13-Hexaacetoxy-2,6,10-trimethyltridecane
CID 538926
[(2S,4R,5S,6R,8S,10R,11R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5,8,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
CID 11618260
(5-Acetyloxy-3-methylcyclopentadecyl) acetate
CID 11405083
[3-[Tert-butyl(dimethyl)silyl]oxy-1-hexadecoxy-4-methylpentan-2-yl] acetate
CID 14179743
[5,9-Bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate
CID 14608677
(2R,4S,5R,6S,8R)-1-Pivaloyloxy-2,8-dimethyl-4,6-dimethoxy-5,9-bis-t-butyldimethylsilyloxynonane
CID 21638266
[(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethylnonyl] 2,2-dimethylpropanoate
CID 57129125

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate?
The IUPAC name of [(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate (CID 158504321) is [(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate.
What is the SMILES notation for [(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate?
The canonical SMILES for [(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate is CC[C@@H](C)[C@@H](OC)[C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)OC)OC(=O)C(C)C.
What is the InChIKey of [(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate?
The InChIKey is HKHAZOGQEBKIED-TYDZDBEGSA-N. The full InChI is InChI=1S/C30H62O5Si/c1-16-22(6)28(33-13)24(8)25(34-29(31)21(4)5)18-17-23(7)27(32-12)19-26(20(2)3)35-36(14,15)30(9,10)11/h20-28H,16-19H2,1-15H3/t22-,23+,24+,25-,26+,27+,28-/m1/s1.
What are the key properties of [(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate?
[(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate has a molecular weight of 530.91 g/mol, XLogP of 8.12, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R,9S,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradecan-6-yl] 2-methylpropanoate is sourced from PubChem (CID 158504321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).