tetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate

C26H40O12 — CID 23265164

IUPACtetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(C(C(=O)OCC)C(=O)OCC)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC
InChIInChI=1S/C26H40O12/c1-6-32-21(27)16(22(28)33-7-2)15(17(23(29)34-8-3)24(30)35-9-4)18-19(31-5)20-25(36-18)38-26(37-20)13-11-10-12-14-26/h15-20,25H,6-14H2,1-5H3/t18-,19+,20-,25-/m1/s1
InChIKeyMMRRRAVGBUHYKR-XZWCOCNFSA-N
MW544.59 g/mol
LogP1.90
Rot. Bonds12

About tetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate

tetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate (PubChem CID 23265164) has the molecular formula C26H40O12 and a molecular weight of 544.59 g/mol. Its IUPAC name is tetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate
PubChem CID23265164
Molecular FormulaC26H40O12
Molecular Weight544.59 g/mol
Exact Mass544.25
IUPAC Nametetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(C(C(=O)OCC)C(=O)OCC)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC
InChIInChI=1S/C26H40O12/c1-6-32-21(27)16(22(28)33-7-2)15(17(23(29)34-8-3)24(30)35-9-4)18-19(31-5)20-25(36-18)38-26(37-20)13-11-10-12-14-26/h15-20,25H,6-14H2,1-5H3/t18-,19+,20-,25-/m1/s1
InChIKeyMMRRRAVGBUHYKR-XZWCOCNFSA-N
XLogP1.90
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate with MolForge

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Related Compounds

dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 10938979
dimethyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 11059138
dimethyl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 101187464
dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833645
dimethyl 2-[(2S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833757
(5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate
CID 134917555
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931314
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931315
dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134937951
6-[Bis(ethoxycarbonyl)methyl]-6-deoxy-1,2;3,4-di-O-isopropylidene-D-galactopyranose
CID 139080252
5-Deoxy-beta-d-ribofuranose, 1-O-methyl-2,3-O-isopropylidene-5-bis(methoxycarbonyl)methyl-
CID 540044
[(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate
CID 59185377

Frequently Asked Questions

What is the IUPAC name of tetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate?
The IUPAC name of tetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate (CID 23265164) is tetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate.
What is the SMILES notation for tetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate?
The canonical SMILES for tetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate is CCOC(=O)C(C(=O)OCC)C(C(C(=O)OCC)C(=O)OCC)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC.
What is the InChIKey of tetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate?
The InChIKey is MMRRRAVGBUHYKR-XZWCOCNFSA-N. The full InChI is InChI=1S/C26H40O12/c1-6-32-21(27)16(22(28)33-7-2)15(17(23(29)34-8-3)24(30)35-9-4)18-19(31-5)20-25(36-18)38-26(37-20)13-11-10-12-14-26/h15-20,25H,6-14H2,1-5H3/t18-,19+,20-,25-/m1/s1.
What are the key properties of tetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate?
tetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate has a molecular weight of 544.59 g/mol, XLogP of 1.90, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 2-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]propane-1,1,3,3-tetracarboxylate is sourced from PubChem (CID 23265164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).