[(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C31H44N2O11Si — CID 102323550

IUPAC[(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCO[C@@H]1C=C[C@H](n2cc(C#CCO[C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)c(=O)[nH]c2=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C31H44N2O11Si/c1-9-38-27-14-12-23(25(43-27)19-41-45(7,8)31(4,5)6)33-17-22(29(36)32-30(33)37)11-10-16-39-28-15-13-24(42-21(3)35)26(44-28)18-40-20(2)34/h12-15,17,23-28H,9,16,18-19H2,1-8H3,(H,32,36,37)/t23-,24-,25+,26+,27-,28-/m0/s1
InChIKeyYAEWBZMNPZRRNW-HTZRZULMSA-N
MW648.78 g/mol
LogP2.56
Rot. Bonds11

About [(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 102323550) has the molecular formula C31H44N2O11Si and a molecular weight of 648.78 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID102323550
Molecular FormulaC31H44N2O11Si
Molecular Weight648.78 g/mol
Exact Mass648.27
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCO[C@@H]1C=C[C@H](n2cc(C#CCO[C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)c(=O)[nH]c2=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C31H44N2O11Si/c1-9-38-27-14-12-23(25(43-27)19-41-45(7,8)31(4,5)6)33-17-22(29(36)32-30(33)37)11-10-16-39-28-15-13-24(42-21(3)35)26(44-28)18-40-20(2)34/h12-15,17,23-28H,9,16,18-19H2,1-8H3,(H,32,36,37)/t23-,24-,25+,26+,27-,28-/m0/s1
InChIKeyYAEWBZMNPZRRNW-HTZRZULMSA-N
XLogP2.56
TPSA153.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.78
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(2R,3S,6S)-3-acetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11953552
[(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate
CID 11755802
[(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101038645
(3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14214897
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3-acetyloxy-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11460356
[(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101410076
[(2R,3S,6S)-3-acetyloxy-6-[12-[[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]dodecoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11966603
[(2R,3S,6S)-3-(2-bromoprop-2-enoxy)-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10645072

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 102323550) is [(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CCO[C@@H]1C=C[C@H](n2cc(C#CCO[C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)c(=O)[nH]c2=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is YAEWBZMNPZRRNW-HTZRZULMSA-N. The full InChI is InChI=1S/C31H44N2O11Si/c1-9-38-27-14-12-23(25(43-27)19-41-45(7,8)31(4,5)6)33-17-22(29(36)32-30(33)37)11-10-16-39-28-15-13-24(42-21(3)35)26(44-28)18-40-20(2)34/h12-15,17,23-28H,9,16,18-19H2,1-8H3,(H,32,36,37)/t23-,24-,25+,26+,27-,28-/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 648.78 g/mol, XLogP of 2.56, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 102323550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).