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

C18H32O6 — CID 11371360

IUPAC2-[(4aR,5R,7R,8aS)-7-(hydroxymethyl)-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](CO)O[C@@H]2CCOC(=O)C(C)(C)C)O1
InChIInChI=1S/C18H32O6/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/h12-14,19H,7-11H2,1-6H3/t12-,13-,14+,18-/m1/s1
InChIKeyHVOWVQUVIQYNNY-ZUMXRPEOSA-N
MW344.45 g/mol
LogP2.27
Rot. Bonds4

About 2-[(4aR,5R,7R,8aS)-7-(hydroxymethyl)-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-(hydroxymethyl)-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 11371360) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-[(4aR,5R,7R,8aS)-7-(hydroxymethyl)-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-(hydroxymethyl)-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate
PubChem CID11371360
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name2-[(4aR,5R,7R,8aS)-7-(hydroxymethyl)-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](CO)O[C@@H]2CCOC(=O)C(C)(C)C)O1
InChIInChI=1S/C18H32O6/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/h12-14,19H,7-11H2,1-6H3/t12-,13-,14+,18-/m1/s1
InChIKeyHVOWVQUVIQYNNY-ZUMXRPEOSA-N
XLogP2.27
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4aR,5R,7R,8aS)-7-(hydroxymethyl)-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,5R,7R,8aS)-7-(hydroxymethyl)-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-(hydroxymethyl)-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate (CID 11371360) is 2-[(4aR,5R,7R,8aS)-7-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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](CO)O[C@@H]2CCOC(=O)C(C)(C)C)O1.
What is the InChIKey of 2-[(4aR,5R,7R,8aS)-7-(hydroxymethyl)-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 HVOWVQUVIQYNNY-ZUMXRPEOSA-N. The full InChI is InChI=1S/C18H32O6/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/h12-14,19H,7-11H2,1-6H3/t12-,13-,14+,18-/m1/s1.
What are the key properties of 2-[(4aR,5R,7R,8aS)-7-(hydroxymethyl)-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-(hydroxymethyl)-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 344.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,5R,7R,8aS)-7-(hydroxymethyl)-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 11371360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).