1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione

C18H26N2O8 — CID 71207043

IUPAC1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2OC3COC(C)(C)O[C@H]3C3OC(C)(C)OC3C2O)c(=O)[nH]c1=O
InChIInChI=1S/C18H26N2O8/c1-8-6-20(16(23)19-14(8)22)15-10(21)12-13(28-18(4,5)27-12)11-9(25-15)7-24-17(2,3)26-11/h6,9-13,15,21H,7H2,1-5H3,(H,19,22,23)/t9?,10?,11-,12?,13?,15-/m1/s1
InChIKeyQYZPFQCKKRWVRK-JQQWVAJTSA-N
MW398.41 g/mol
LogP-0.23
Rot. Bonds1

About 1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione

1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 71207043) has the molecular formula C18H26N2O8 and a molecular weight of 398.41 g/mol. Its IUPAC name is 1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione
PubChem CID71207043
Molecular FormulaC18H26N2O8
Molecular Weight398.41 g/mol
Exact Mass398.17
IUPAC Name1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2OC3COC(C)(C)O[C@H]3C3OC(C)(C)OC3C2O)c(=O)[nH]c1=O
InChIInChI=1S/C18H26N2O8/c1-8-6-20(16(23)19-14(8)22)15-10(21)12-13(28-18(4,5)27-12)11-9(25-15)7-24-17(2,3)26-11/h6,9-13,15,21H,7H2,1-5H3,(H,19,22,23)/t9?,10?,11-,12?,13?,15-/m1/s1
InChIKeyQYZPFQCKKRWVRK-JQQWVAJTSA-N
XLogP-0.23
TPSA121.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

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-[(4aR,6R,7S,8R,8aR)-8-fluoro-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-fluoropyrimidine-2,4-dione
CID 11493711
1-[(3R,3aR,5S,6R,6aR)-3,6-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-5-methylpyrimidine-2,4-dione
CID 10869335
1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
CID 14562069
1-[(3aR,6S,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-fluoropyrimidine-2,4-dione
CID 52916335
1-[(6aS,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione
CID 168748488
1-[(1S,4S,5R,7R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 10825887
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 12068040
1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione;methane
CID 159058169
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione (CID 71207043) is 1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2OC3COC(C)(C)O[C@H]3C3OC(C)(C)OC3C2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is QYZPFQCKKRWVRK-JQQWVAJTSA-N. The full InChI is InChI=1S/C18H26N2O8/c1-8-6-20(16(23)19-14(8)22)15-10(21)12-13(28-18(4,5)27-12)11-9(25-15)7-24-17(2,3)26-11/h6,9-13,15,21H,7H2,1-5H3,(H,19,22,23)/t9?,10?,11-,12?,13?,15-/m1/s1.
What are the key properties of 1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione?
1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 398.41 g/mol, XLogP of -0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 71207043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).