[4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate

C25H38O10 — CID 171448439

IUPAC[4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OCOC(=O)C2CCC(C3OC4OC(C5COC(C)O5)C(O)C4O3)CC2)CC1
InChIInChI=1S/C25H38O10/c1-13-3-5-15(6-4-13)22(27)30-12-31-23(28)16-7-9-17(10-8-16)24-34-21-19(26)20(33-25(21)35-24)18-11-29-14(2)32-18/h13-21,24-26H,3-12H2,1-2H3
InChIKeyARAPUQKZGVBRFR-UHFFFAOYSA-N
MW498.57 g/mol
LogP2.25
Rot. Bonds6

About [4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate

[4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate (PubChem CID 171448439) has the molecular formula C25H38O10 and a molecular weight of 498.57 g/mol. Its IUPAC name is [4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate
PubChem CID171448439
Molecular FormulaC25H38O10
Molecular Weight498.57 g/mol
Exact Mass498.25
IUPAC Name[4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OCOC(=O)C2CCC(C3OC4OC(C5COC(C)O5)C(O)C4O3)CC2)CC1
InChIInChI=1S/C25H38O10/c1-13-3-5-15(6-4-13)22(27)30-12-31-23(28)16-7-9-17(10-8-16)24-34-21-19(26)20(33-25(21)35-24)18-11-29-14(2)32-18/h13-21,24-26H,3-12H2,1-2H3
InChIKeyARAPUQKZGVBRFR-UHFFFAOYSA-N
XLogP2.25
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide
CID 171448380
N'-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]-N,N,N'-trimethylpropanediamide
CID 171448377
N-[[[2-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]acetyl]-methylamino]methyl]-N-methylpropanamide
CID 171448434
[2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate
CID 21359941
hydroxymethyl 4-methylcyclohexane-1-carboxylate
CID 137371727
2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6,7-diol
CID 171620816
(4aR,6S,7R,8S,8aS)-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102240590
(2S,4R)-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]oxolane-3,4-diol
CID 129085380
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate
CID 125036222
(4aR,6R,7R,8R,8aS)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 54419182
(2R,4aS,6S,7R,8S,8aS)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 124811135

Frequently Asked Questions

What is the IUPAC name of [4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate (CID 171448439) is [4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)OCOC(=O)C2CCC(C3OC4OC(C5COC(C)O5)C(O)C4O3)CC2)CC1.
What is the InChIKey of [4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate?
The InChIKey is ARAPUQKZGVBRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O10/c1-13-3-5-15(6-4-13)22(27)30-12-31-23(28)16-7-9-17(10-8-16)24-34-21-19(26)20(33-25(21)35-24)18-11-29-14(2)32-18/h13-21,24-26H,3-12H2,1-2H3.
What are the key properties of [4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate?
[4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate has a molecular weight of 498.57 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-hydroxy-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-2-yl]cyclohexanecarbonyl]oxymethyl 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 171448439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).