2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate

C18H30O6 — CID 10871603

IUPAC2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate
SMILESCC1(C)OC[C@@]2(C)[C@H](C[C@H](C=O)O[C@@H]2CCOC(=O)C(C)(C)C)O1
InChIInChI=1S/C18H30O6/c1-16(2,3)15(20)21-8-7-13-18(6)11-22-17(4,5)24-14(18)9-12(10-19)23-13/h10,12-14H,7-9,11H2,1-6H3/t12-,13-,14+,18-/m1/s1
InChIKeyMHVYQZWFULCSBK-ZUMXRPEOSA-N
MW342.43 g/mol
LogP2.48
Rot. Bonds4

About 2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate

2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 10871603) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate
PubChem CID10871603
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate
SMILESCC1(C)OC[C@@]2(C)[C@H](C[C@H](C=O)O[C@@H]2CCOC(=O)C(C)(C)C)O1
InChIInChI=1S/C18H30O6/c1-16(2,3)15(20)21-8-7-13-18(6)11-22-17(4,5)24-14(18)9-12(10-19)23-13/h10,12-14H,7-9,11H2,1-6H3/t12-,13-,14+,18-/m1/s1
InChIKeyMHVYQZWFULCSBK-ZUMXRPEOSA-N
XLogP2.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
CID 139249807
(4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 144843584
2-[(4aS,5S,7S,8aR)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate
CID 11484649
[(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate
CID 11522492
[(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate
CID 100970065
[(3R,4R,5S,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate
CID 101050361
[(2R,3S,4S,5R,6S)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate
CID 132850628
[(2S,3R,4R,5S,6R)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate
CID 132850629

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate (CID 10871603) is 2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate is CC1(C)OC[C@@]2(C)[C@H](C[C@H](C=O)O[C@@H]2CCOC(=O)C(C)(C)C)O1.
What is the InChIKey of 2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is MHVYQZWFULCSBK-ZUMXRPEOSA-N. The full InChI is InChI=1S/C18H30O6/c1-16(2,3)15(20)21-8-7-13-18(6)11-22-17(4,5)24-14(18)9-12(10-19)23-13/h10,12-14H,7-9,11H2,1-6H3/t12-,13-,14+,18-/m1/s1.
What are the key properties of 2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate?
2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 342.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10871603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).