1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione

C14H20N2O8 — CID 71171817

IUPAC1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione
SMILESCC1(C)OC2C(O)C(n3ccc(=O)[nH]c3=O)OC(CO)[C@@H](O)C2O1
InChIInChI=1S/C14H20N2O8/c1-14(2)23-10-8(19)6(5-17)22-12(9(20)11(10)24-14)16-4-3-7(18)15-13(16)21/h3-4,6,8-12,17,19-20H,5H2,1-2H3,(H,15,18,21)/t6?,8-,9?,10?,11?,12?/m1/s1
InChIKeyZFQHXPSPHNEKQN-TVAWKSBLSA-N
MW344.32 g/mol
LogP-2.33
Rot. Bonds2

About 1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione

1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione (PubChem CID 71171817) has the molecular formula C14H20N2O8 and a molecular weight of 344.32 g/mol. Its IUPAC name is 1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione
PubChem CID71171817
Molecular FormulaC14H20N2O8
Molecular Weight344.32 g/mol
Exact Mass344.12
IUPAC Name1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione
SMILESCC1(C)OC2C(O)C(n3ccc(=O)[nH]c3=O)OC(CO)[C@@H](O)C2O1
InChIInChI=1S/C14H20N2O8/c1-14(2)23-10-8(19)6(5-17)22-12(9(20)11(10)24-14)16-4-3-7(18)15-13(16)21/h3-4,6,8-12,17,19-20H,5H2,1-2H3,(H,15,18,21)/t6?,8-,9?,10?,11?,12?/m1/s1
InChIKeyZFQHXPSPHNEKQN-TVAWKSBLSA-N
XLogP-2.33
TPSA143.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
ethane;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 145193234
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408
1-[(3aR,4R,6R,6aR)-3a-deuterio-4-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 15375904
1-[(1S,6S)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]pyrimidine-2,4-dione
CID 58940322
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908

Frequently Asked Questions

What is the IUPAC name of 1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione (CID 71171817) is 1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione is CC1(C)OC2C(O)C(n3ccc(=O)[nH]c3=O)OC(CO)[C@@H](O)C2O1.
What is the InChIKey of 1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione?
The InChIKey is ZFQHXPSPHNEKQN-TVAWKSBLSA-N. The full InChI is InChI=1S/C14H20N2O8/c1-14(2)23-10-8(19)6(5-17)22-12(9(20)11(10)24-14)16-4-3-7(18)15-13(16)21/h3-4,6,8-12,17,19-20H,5H2,1-2H3,(H,15,18,21)/t6?,8-,9?,10?,11?,12?/m1/s1.
What are the key properties of 1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione?
1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione has a molecular weight of 344.32 g/mol, XLogP of -2.33, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 71171817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).