(3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one

C30H62O4Si3 — CID 135019578

IUPAC(3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one
SMILESC=CC[C@H](C[C@@H](CC(=O)/C=C/[C@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H62O4Si3/c1-17-19-26(33-36(13,14)29(4,5)6)23-27(32-35(10,11)12)22-25(31)21-20-24(3)28(18-2)34-37(15,16)30(7,8)9/h17,20-21,24,26-28H,1,18-19,22-23H2,2-16H3/b21-20+/t24-,26+,27+,28+/m0/s1
InChIKeyNZHSVXUPYWRFAK-YLISSQIFSA-N
MW571.08 g/mol
LogP9.52
Rot. Bonds16

About (3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one

(3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one (PubChem CID 135019578) has the molecular formula C30H62O4Si3 and a molecular weight of 571.08 g/mol. Its IUPAC name is (3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one.

Molecular Properties

Compound Name(3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one
PubChem CID135019578
Molecular FormulaC30H62O4Si3
Molecular Weight571.08 g/mol
Exact Mass570.40
IUPAC Name(3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one
SMILESC=CC[C@H](C[C@@H](CC(=O)/C=C/[C@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H62O4Si3/c1-17-19-26(33-36(13,14)29(4,5)6)23-27(32-35(10,11)12)22-25(31)21-20-24(3)28(18-2)34-37(15,16)30(7,8)9/h17,20-21,24,26-28H,1,18-19,22-23H2,2-16H3/b21-20+/t24-,26+,27+,28+/m0/s1
InChIKeyNZHSVXUPYWRFAK-YLISSQIFSA-N
XLogP9.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.08
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one
CID 10896760
(4r,5s)-4-Tert-butyldimethylsilyloxymethyl-5-tert-butyldimethylsilyloxy-cyclohex-2-en-1-one
CID 10690563
(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one
CID 160981265
(4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one
CID 10408600
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one
CID 11112416
(E,7S,8S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7-trimethyltetradec-4-en-6-one
CID 11113969
(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one
CID 11122507
(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-one
CID 14263274
6-(5-Oxo-1-triethylsilyloxyhexyl)cyclohex-2-en-1-one
CID 15091065
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-one
CID 15867979
5-[Tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-one
CID 17929657
(E,2R,3S,4S,6R,10R,11R)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,4,6,10-tetramethyl-7-oxotridec-8-enoic acid
CID 23253339

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one?
The IUPAC name of (3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one (CID 135019578) is (3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one.
What is the SMILES notation for (3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one?
The canonical SMILES for (3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one is C=CC[C@H](C[C@@H](CC(=O)/C=C/[C@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one?
The InChIKey is NZHSVXUPYWRFAK-YLISSQIFSA-N. The full InChI is InChI=1S/C30H62O4Si3/c1-17-19-26(33-36(13,14)29(4,5)6)23-27(32-35(10,11)12)22-25(31)21-20-24(3)28(18-2)34-37(15,16)30(7,8)9/h17,20-21,24,26-28H,1,18-19,22-23H2,2-16H3/b21-20+/t24-,26+,27+,28+/m0/s1.
What are the key properties of (3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one?
(3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one has a molecular weight of 571.08 g/mol, XLogP of 9.52, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5E,9S,11R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-9-trimethylsilyloxytetradeca-5,13-dien-7-one is sourced from PubChem (CID 135019578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).