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

C35H64O4Si2 — CID 146687842

IUPACpropan-2-yl (2E,4E,6E,8E,10E,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-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[C@H](C)O[Si](C)(C)C(C)(C)C)/C=C(C)/C=C/C(=O)OC(C)C
InChIInChI=1S/C35H64O4Si2/c1-26(2)37-33(36)22-21-29(5)23-27(3)19-18-20-28(4)24-32(39-41(16,17)35(11,12)13)30(6)25-31(7)38-40(14,15)34(8,9)10/h18-24,26,30-32H,25H2,1-17H3/b20-18+,22-21+,27-19+,28-24+,29-23+/t30-,31-,32-/m0/s1
InChIKeyPWWWNJOTTLFDSG-DFAWEJERSA-N
MW605.07 g/mol
LogP10.72
Rot. Bonds14

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

propan-2-yl (2E,4E,6E,8E,10E,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-2,4,6,8,10-pentaenoate (PubChem CID 146687842) has the molecular formula C35H64O4Si2 and a molecular weight of 605.07 g/mol. Its IUPAC name is propan-2-yl (2E,4E,6E,8E,10E,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Namepropan-2-yl (2E,4E,6E,8E,10E,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-2,4,6,8,10-pentaenoate
PubChem CID146687842
Molecular FormulaC35H64O4Si2
Molecular Weight605.07 g/mol
Exact Mass604.43
IUPAC Namepropan-2-yl (2E,4E,6E,8E,10E,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-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[C@H](C)O[Si](C)(C)C(C)(C)C)/C=C(C)/C=C/C(=O)OC(C)C
InChIInChI=1S/C35H64O4Si2/c1-26(2)37-33(36)22-21-29(5)23-27(3)19-18-20-28(4)24-32(39-41(16,17)35(11,12)13)30(6)25-31(7)38-40(14,15)34(8,9)10/h18-24,26,30-32H,25H2,1-17H3/b20-18+,22-21+,27-19+,28-24+,29-23+/t30-,31-,32-/m0/s1
InChIKeyPWWWNJOTTLFDSG-DFAWEJERSA-N
XLogP10.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.07
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,4E,6E,8E,10E,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-2,4,6,8,10-pentaenoate?
The IUPAC name of propan-2-yl (2E,4E,6E,8E,10E,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-2,4,6,8,10-pentaenoate (CID 146687842) is propan-2-yl (2E,4E,6E,8E,10E,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for propan-2-yl (2E,4E,6E,8E,10E,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for propan-2-yl (2E,4E,6E,8E,10E,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-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[C@H](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,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-2,4,6,8,10-pentaenoate?
The InChIKey is PWWWNJOTTLFDSG-DFAWEJERSA-N. The full InChI is InChI=1S/C35H64O4Si2/c1-26(2)37-33(36)22-21-29(5)23-27(3)19-18-20-28(4)24-32(39-41(16,17)35(11,12)13)30(6)25-31(7)38-40(14,15)34(8,9)10/h18-24,26,30-32H,25H2,1-17H3/b20-18+,22-21+,27-19+,28-24+,29-23+/t30-,31-,32-/m0/s1.
What are the key properties of propan-2-yl (2E,4E,6E,8E,10E,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-2,4,6,8,10-pentaenoate?
propan-2-yl (2E,4E,6E,8E,10E,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-2,4,6,8,10-pentaenoate has a molecular weight of 605.07 g/mol, XLogP of 10.72, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,4E,6E,8E,10E,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 146687842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).