1-[(1R)-1-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl]oxyprop-2-enyl]-5-methylpyrimidine-2,4-dione

C27H40N2O5Si — CID 142510022

IUPAC1-[(1R)-1-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl]oxyprop-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESC=CC[C@H](OCc1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H](C=C)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C27H40N2O5Si/c1-9-14-22(32-18-21-15-12-11-13-16-21)23(19-33-35(7,8)27(4,5)6)34-24(10-2)29-17-20(3)25(30)28-26(29)31/h9-13,15-17,22-24H,1-2,14,18-19H2,3-8H3,(H,28,30,31)/t22-,23+,24+/m0/s1
InChIKeyUFEYKEGEFBCFNJ-RBZQAINGSA-N
MW500.71 g/mol
LogP5.10
Rot. Bonds13

About 1-[(1R)-1-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl]oxyprop-2-enyl]-5-methylpyrimidine-2,4-dione

1-[(1R)-1-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl]oxyprop-2-enyl]-5-methylpyrimidine-2,4-dione (PubChem CID 142510022) has the molecular formula C27H40N2O5Si and a molecular weight of 500.71 g/mol. Its IUPAC name is 1-[(1R)-1-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl]oxyprop-2-enyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R)-1-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl]oxyprop-2-enyl]-5-methylpyrimidine-2,4-dione
PubChem CID142510022
Molecular FormulaC27H40N2O5Si
Molecular Weight500.71 g/mol
Exact Mass500.27
IUPAC Name1-[(1R)-1-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl]oxyprop-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESC=CC[C@H](OCc1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H](C=C)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C27H40N2O5Si/c1-9-14-22(32-18-21-15-12-11-13-16-21)23(19-33-35(7,8)27(4,5)6)34-24(10-2)29-17-20(3)25(30)28-26(29)31/h9-13,15-17,22-24H,1-2,14,18-19H2,3-8H3,(H,28,30,31)/t22-,23+,24+/m0/s1
InChIKeyUFEYKEGEFBCFNJ-RBZQAINGSA-N
XLogP5.10
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione
CID 11454727
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111
1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10627755
1-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 101342561
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[dimethyl(phenyl)silyl]-4-ethenyl-2-phenylmethoxyheptan-3-ol
CID 101378913
[(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 132535543
(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal
CID 11180121
tert-butyl-[(2R,3S,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentoxy]-dimethylsilane
CID 102308416
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl]oxyprop-2-enyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1R)-1-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl]oxyprop-2-enyl]-5-methylpyrimidine-2,4-dione (CID 142510022) is 1-[(1R)-1-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl]oxyprop-2-enyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R)-1-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl]oxyprop-2-enyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R)-1-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl]oxyprop-2-enyl]-5-methylpyrimidine-2,4-dione is C=CC[C@H](OCc1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H](C=C)n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1R)-1-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl]oxyprop-2-enyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is UFEYKEGEFBCFNJ-RBZQAINGSA-N. The full InChI is InChI=1S/C27H40N2O5Si/c1-9-14-22(32-18-21-15-12-11-13-16-21)23(19-33-35(7,8)27(4,5)6)34-24(10-2)29-17-20(3)25(30)28-26(29)31/h9-13,15-17,22-24H,1-2,14,18-19H2,3-8H3,(H,28,30,31)/t22-,23+,24+/m0/s1.
What are the key properties of 1-[(1R)-1-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl]oxyprop-2-enyl]-5-methylpyrimidine-2,4-dione?
1-[(1R)-1-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl]oxyprop-2-enyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 500.71 g/mol, XLogP of 5.10, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl]oxyprop-2-enyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 142510022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).