propan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate

C40H76O5Si3 — CID 131741562

IUPACpropan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
SMILESCC(=C\C=C\C(C)=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)/C=C(C)/C=C/C(=O)OC(C)C
InChIInChI=1S/C40H76O5Si3/c1-30(2)42-37(41)26-25-33(5)27-31(3)23-22-24-32(4)28-35(44-47(18,19)39(10,11)12)36(45-48(20,21)40(13,14)15)29-34(6)43-46(16,17)38(7,8)9/h22-28,30,34-36H,29H2,1-21H3/b24-22+,26-25+,31-23+,32-28+,33-27+/t34-,35-,36-/m0/s1
InChIKeyAGVJNGQAMQNWHN-ZAAQSVPQSA-N
MW721.30 g/mol
LogP12.47
Rot. Bonds16

About propan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate

propan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate (PubChem CID 131741562) has the molecular formula C40H76O5Si3 and a molecular weight of 721.30 g/mol. Its IUPAC name is propan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Namepropan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
PubChem CID131741562
Molecular FormulaC40H76O5Si3
Molecular Weight721.30 g/mol
Exact Mass720.50
IUPAC Namepropan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
SMILESCC(=C\C=C\C(C)=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)/C=C(C)/C=C/C(=O)OC(C)C
InChIInChI=1S/C40H76O5Si3/c1-30(2)42-37(41)26-25-33(5)27-31(3)23-22-24-32(4)28-35(44-47(18,19)39(10,11)12)36(45-48(20,21)40(13,14)15)29-34(6)43-46(16,17)38(7,8)9/h22-28,30,34-36H,29H2,1-21H3/b24-22+,26-25+,31-23+,32-28+,33-27+/t34-,35-,36-/m0/s1
InChIKeyAGVJNGQAMQNWHN-ZAAQSVPQSA-N
XLogP12.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.30
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate with MolForge

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Related Compounds

tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
CID 11824407
ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate
CID 15934809
ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate
CID 15934810
ethyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate
CID 10983057
Ethyl (E)-2-((3S,5R)-3,5-bis((tert-butyldimethylsilyl)oxy)-2-methylenecyclohexylidene)acetate
CID 11080703
diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 10974685
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
[(2R,6E,8E,10R,12S,14Z)-10,12-bis(triethylsilyloxy)-15-trimethylstannylpentadeca-6,8,14-trien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-2,4,8-trienoate
CID 11147490
methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate
CID 11269542
ethyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 11619467
(2E,4Z,6E,8E,10E,12S,13S,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12-(methoxymethoxy)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid
CID 11650181

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate?
The IUPAC name of propan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate (CID 131741562) is propan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for propan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for propan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate is CC(=C\C=C\C(C)=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)/C=C(C)/C=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate?
The InChIKey is AGVJNGQAMQNWHN-ZAAQSVPQSA-N. The full InChI is InChI=1S/C40H76O5Si3/c1-30(2)42-37(41)26-25-33(5)27-31(3)23-22-24-32(4)28-35(44-47(18,19)39(10,11)12)36(45-48(20,21)40(13,14)15)29-34(6)43-46(16,17)38(7,8)9/h22-28,30,34-36H,29H2,1-21H3/b24-22+,26-25+,31-23+,32-28+,33-27+/t34-,35-,36-/m0/s1.
What are the key properties of propan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate?
propan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate has a molecular weight of 721.30 g/mol, XLogP of 12.47, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 131741562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).