sodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate

C24H41NaO8 — CID 159822245

IUPACsodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1(C)COC(C)(C)O1.CC1(C)OCC(C)(C(=O)[O-])O1.[Na+]
InChIInChI=1S/C17H30O4.C7H12O4.Na/c1-11(2)13-8-7-12(3)9-14(13)20-15(18)17(6)10-19-16(4,5)21-17;1-6(2)10-4-7(3,11-6)5(8)9;/h11-14H,7-10H2,1-6H3;4H2,1-3H3,(H,8,9);/q;;+1/p-1/t12-,13+,14-,17?;;/m1../s1
InChIKeyNMJRONBHPUULRY-GFMSGECXSA-M
MW480.57 g/mol
LogP-0.19
Rot. Bonds4

About sodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate

sodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 159822245) has the molecular formula C24H41NaO8 and a molecular weight of 480.57 g/mol. Its IUPAC name is sodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namesodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
PubChem CID159822245
Molecular FormulaC24H41NaO8
Molecular Weight480.57 g/mol
Exact Mass480.27
IUPAC Namesodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1(C)COC(C)(C)O1.CC1(C)OCC(C)(C(=O)[O-])O1.[Na+]
InChIInChI=1S/C17H30O4.C7H12O4.Na/c1-11(2)13-8-7-12(3)9-14(13)20-15(18)17(6)10-19-16(4,5)21-17;1-6(2)10-4-7(3,11-6)5(8)9;/h11-14H,7-10H2,1-6H3;4H2,1-3H3,(H,8,9);/q;;+1/p-1/t12-,13+,14-,17?;;/m1../s1
InChIKeyNMJRONBHPUULRY-GFMSGECXSA-M
XLogP-0.19
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze sodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of sodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate (CID 159822245) is sodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for sodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for sodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1(C)COC(C)(C)O1.CC1(C)OCC(C)(C(=O)[O-])O1.[Na+].
What is the InChIKey of sodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is NMJRONBHPUULRY-GFMSGECXSA-M. The full InChI is InChI=1S/C17H30O4.C7H12O4.Na/c1-11(2)13-8-7-12(3)9-14(13)20-15(18)17(6)10-19-16(4,5)21-17;1-6(2)10-4-7(3,11-6)5(8)9;/h11-14H,7-10H2,1-6H3;4H2,1-3H3,(H,8,9);/q;;+1/p-1/t12-,13+,14-,17?;;/m1../s1.
What are the key properties of sodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate?
sodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 480.57 g/mol, XLogP of -0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate;2,2,4-trimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 159822245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).