[(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate

C27H36N2O6 — CID 70353378

IUPAC[(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate
SMILESCCCCCCCCOc1ccc(-c2ncc([C@@]3(OC(=O)O)COC4(CCCCC4)O3)cn2)cc1
InChIInChI=1S/C27H36N2O6/c1-2-3-4-5-6-10-17-32-23-13-11-21(12-14-23)24-28-18-22(19-29-24)27(34-25(30)31)20-33-26(35-27)15-8-7-9-16-26/h11-14,18-19H,2-10,15-17,20H2,1H3,(H,30,31)/t27-/m1/s1
InChIKeyRMURTVBUHNSTRC-HHHXNRCGSA-N
MW484.59 g/mol
LogP6.44
Rot. Bonds11

About [(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate

[(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate (PubChem CID 70353378) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is [(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate
PubChem CID70353378
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name[(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate
SMILESCCCCCCCCOc1ccc(-c2ncc([C@@]3(OC(=O)O)COC4(CCCCC4)O3)cn2)cc1
InChIInChI=1S/C27H36N2O6/c1-2-3-4-5-6-10-17-32-23-13-11-21(12-14-23)24-28-18-22(19-29-24)27(34-25(30)31)20-33-26(35-27)15-8-7-9-16-26/h11-14,18-19H,2-10,15-17,20H2,1H3,(H,30,31)/t27-/m1/s1
InChIKeyRMURTVBUHNSTRC-HHHXNRCGSA-N
XLogP6.44
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate with MolForge

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Related Compounds

[(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate
CID 70353571
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119
2-[4-(4-decoxyphenyl)phenyl]pyrimidin-5-ol
CID 139654815
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
[1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate
CID 70406834
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866
2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde
CID 139641868

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate?
The IUPAC name of [(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate (CID 70353378) is [(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate.
What is the SMILES notation for [(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate?
The canonical SMILES for [(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate is CCCCCCCCOc1ccc(-c2ncc([C@@]3(OC(=O)O)COC4(CCCCC4)O3)cn2)cc1.
What is the InChIKey of [(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate?
The InChIKey is RMURTVBUHNSTRC-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-2-3-4-5-6-10-17-32-23-13-11-21(12-14-23)24-28-18-22(19-29-24)27(34-25(30)31)20-33-26(35-27)15-8-7-9-16-26/h11-14,18-19H,2-10,15-17,20H2,1H3,(H,30,31)/t27-/m1/s1.
What are the key properties of [(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate?
[(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate has a molecular weight of 484.59 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate is sourced from PubChem (CID 70353378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).