1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione

C21H26N2O7 — CID 11538973

IUPAC1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@]2(CO)O[C@H](COCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N2O7/c1-13-9-23(19(26)22-18(13)25)21(12-24)17-16(29-20(2,3)30-17)15(28-21)11-27-10-14-7-5-4-6-8-14/h4-9,15-17,24H,10-12H2,1-3H3,(H,22,25,26)/t15-,16-,17-,21-/m1/s1
InChIKeyIHGWKJRLHZGBFN-BZLDKRAPSA-N
MW418.45 g/mol
LogP0.63
Rot. Bonds6

About 1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 11538973) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
PubChem CID11538973
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@]2(CO)O[C@H](COCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N2O7/c1-13-9-23(19(26)22-18(13)25)21(12-24)17-16(29-20(2,3)30-17)15(28-21)11-27-10-14-7-5-4-6-8-14/h4-9,15-17,24H,10-12H2,1-3H3,(H,22,25,26)/t15-,16-,17-,21-/m1/s1
InChIKeyIHGWKJRLHZGBFN-BZLDKRAPSA-N
XLogP0.63
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
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
(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
CID 10881712
methyl N-[[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]carbamate
CID 11058024
(3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione
CID 101131803
4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 14217553
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
1-[(2S,3S,4S,5R)-5-acetyl-2,3-dihydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175677847
5-methyl-1-[(5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 139721718
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 134864882
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione (CID 11538973) is 1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@]2(CO)O[C@H](COCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is IHGWKJRLHZGBFN-BZLDKRAPSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-13-9-23(19(26)22-18(13)25)21(12-24)17-16(29-20(2,3)30-17)15(28-21)11-27-10-14-7-5-4-6-8-14/h4-9,15-17,24H,10-12H2,1-3H3,(H,22,25,26)/t15-,16-,17-,21-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione?
1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 418.45 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11538973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).