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

C17H24N2O8 — CID 58940322

IUPAC1-[(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
SMILESCC1(C)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)[C@@H]3OC(C)(C)OC3[C@H]2O1
InChIInChI=1S/C17H24N2O8/c1-16(2)23-7-8-11(25-16)13-12(26-17(3,4)27-13)10(21)14(24-8)19-6-5-9(20)18-15(19)22/h5-6,8,10-14,21H,7H2,1-4H3,(H,18,20,22)/t8?,10?,11-,12-,13?,14?/m0/s1
InChIKeyDXJQKKRMIVVLQN-QQSSIWQUSA-N
MW384.39 g/mol
LogP-0.53
Rot. Bonds1

About 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

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 (PubChem CID 58940322) has the molecular formula C17H24N2O8 and a molecular weight of 384.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID58940322
Molecular FormulaC17H24N2O8
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name1-[(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
SMILESCC1(C)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)[C@@H]3OC(C)(C)OC3[C@H]2O1
InChIInChI=1S/C17H24N2O8/c1-16(2)23-7-8-11(25-16)13-12(26-17(3,4)27-13)10(21)14(24-8)19-6-5-9(20)18-15(19)22/h5-6,8,10-14,21H,7H2,1-4H3,(H,18,20,22)/t8?,10?,11-,12-,13?,14?/m0/s1
InChIKeyDXJQKKRMIVVLQN-QQSSIWQUSA-N
XLogP-0.53
TPSA121.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
[(1S,6R)-8-(2,4-dioxopyrimidin-1-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 58940111
1-[(1R,3R,4R,5R)-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 11806364
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
1-[(3aS,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione
CID 712440
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-[(3aR,5R,6R,6aR)-3,6-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione
CID 102450103
1-[(4S,6R)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 89495296
1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 25223857
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-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 15693553
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)[C@@H]3OC(C)(C)OC3[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is DXJQKKRMIVVLQN-QQSSIWQUSA-N. The full InChI is InChI=1S/C17H24N2O8/c1-16(2)23-7-8-11(25-16)13-12(26-17(3,4)27-13)10(21)14(24-8)19-6-5-9(20)18-15(19)22/h5-6,8,10-14,21H,7H2,1-4H3,(H,18,20,22)/t8?,10?,11-,12-,13?,14?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 384.39 g/mol, XLogP of -0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58940322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).