[(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

C24H28N2O9 — CID 58940111

IUPAC[(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
SMILESCC1(C)OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(=O)c3ccccc3)[C@@H]3OC(C)(C)OC3[C@H]2O1
InChIInChI=1S/C24H28N2O9/c1-23(2)30-12-14-16(33-23)17-18(35-24(3,4)34-17)19(32-21(28)13-8-6-5-7-9-13)20(31-14)26-11-10-15(27)25-22(26)29/h5-11,14,16-20H,12H2,1-4H3,(H,25,27,29)/t14?,16-,17?,18+,19?,20?/m0/s1
InChIKeyZJEJHNGICVDHRI-QQSYSGOLSA-N
MW488.49 g/mol
LogP1.33
Rot. Bonds3

About [(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

[(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 (PubChem CID 58940111) has the molecular formula C24H28N2O9 and a molecular weight of 488.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58940111
Molecular FormulaC24H28N2O9
Molecular Weight488.49 g/mol
Exact Mass488.18
IUPAC Name[(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
SMILESCC1(C)OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(=O)c3ccccc3)[C@@H]3OC(C)(C)OC3[C@H]2O1
InChIInChI=1S/C24H28N2O9/c1-23(2)30-12-14-16(33-23)17-18(35-24(3,4)34-17)19(32-21(28)13-8-6-5-7-9-13)20(31-14)26-11-10-15(27)25-22(26)29/h5-11,14,16-20H,12H2,1-4H3,(H,25,27,29)/t14?,16-,17?,18+,19?,20?/m0/s1
InChIKeyZJEJHNGICVDHRI-QQSYSGOLSA-N
XLogP1.33
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(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 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
[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71207104
[(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 89335815
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(4aS,6S,7R,7aR)-7-benzoyloxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl benzoate
CID 1051146
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate
CID 23327283
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 90251471

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(=O)c3ccccc3)[C@@H]3OC(C)(C)OC3[C@H]2O1.
What is the InChIKey of [(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?
The InChIKey is ZJEJHNGICVDHRI-QQSYSGOLSA-N. The full InChI is InChI=1S/C24H28N2O9/c1-23(2)30-12-14-16(33-23)17-18(35-24(3,4)34-17)19(32-21(28)13-8-6-5-7-9-13)20(31-14)26-11-10-15(27)25-22(26)29/h5-11,14,16-20H,12H2,1-4H3,(H,25,27,29)/t14?,16-,17?,18+,19?,20?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 488.49 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58940111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).