[(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate

C29H32N2O8 — CID 10578272

IUPAC[(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@]2(OCc3ccccc3)[C@H](O1)[C@H](n1cc(C)c(=O)[nH]c1=O)O[C@@H]2COCc1ccccc1
InChIInChI=1S/C29H32N2O8/c1-19-14-31(28(34)30-26(19)33)27-25-29(13-23(38-25)17-36-20(2)32,37-16-22-11-7-4-8-12-22)24(39-27)18-35-15-21-9-5-3-6-10-21/h3-12,14,23-25,27H,13,15-18H2,1-2H3,(H,30,33,34)/t23-,24+,25+,27+,29+/m0/s1
InChIKeyWHDKRWQCMKFZRF-WTUVVQGKSA-N
MW536.58 g/mol
LogP2.64
Rot. Bonds10

About [(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate

[(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate (PubChem CID 10578272) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is [(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate
PubChem CID10578272
Molecular FormulaC29H32N2O8
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC Name[(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@]2(OCc3ccccc3)[C@H](O1)[C@H](n1cc(C)c(=O)[nH]c1=O)O[C@@H]2COCc1ccccc1
InChIInChI=1S/C29H32N2O8/c1-19-14-31(28(34)30-26(19)33)27-25-29(13-23(38-25)17-36-20(2)32,37-16-22-11-7-4-8-12-22)24(39-27)18-35-15-21-9-5-3-6-10-21/h3-12,14,23-25,27H,13,15-18H2,1-2H3,(H,30,33,34)/t23-,24+,25+,27+,29+/m0/s1
InChIKeyWHDKRWQCMKFZRF-WTUVVQGKSA-N
XLogP2.64
TPSA118.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione
CID 11487746
[(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate
CID 11307316
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-[(2R,3aR,4R,5S,6R,6aR)-4,5-dihydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10896129
3-[(2R,3S,4S,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]propyl 4-methylbenzenesulfonate
CID 10722914
1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139092300
5-methyl-1-[(5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 139721718
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635
(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 56930953
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10837093
[(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 11123163

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate?
The IUPAC name of [(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate (CID 10578272) is [(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@]2(OCc3ccccc3)[C@H](O1)[C@H](n1cc(C)c(=O)[nH]c1=O)O[C@@H]2COCc1ccccc1.
What is the InChIKey of [(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate?
The InChIKey is WHDKRWQCMKFZRF-WTUVVQGKSA-N. The full InChI is InChI=1S/C29H32N2O8/c1-19-14-31(28(34)30-26(19)33)27-25-29(13-23(38-25)17-36-20(2)32,37-16-22-11-7-4-8-12-22)24(39-27)18-35-15-21-9-5-3-6-10-21/h3-12,14,23-25,27H,13,15-18H2,1-2H3,(H,30,33,34)/t23-,24+,25+,27+,29+/m0/s1.
What are the key properties of [(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate?
[(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate has a molecular weight of 536.58 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate is sourced from PubChem (CID 10578272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).