[(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate

C16H26O5 — CID 100970065

IUPAC[(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate
SMILESC[C@@H]1[C@@H]2OC(C)(CC[C@H]2COC(=O)C(C)(C)C)O[C@H]1C=O
InChIInChI=1S/C16H26O5/c1-10-12(8-17)20-16(5)7-6-11(13(10)21-16)9-19-14(18)15(2,3)4/h8,10-13H,6-7,9H2,1-5H3/t10-,11-,12-,13-,16?/m0/s1
InChIKeyOTZFOGGBQIETAM-LSZCDFFJSA-N
MW298.38 g/mol
LogP2.32
Rot. Bonds3

About [(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate

[(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 100970065) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is [(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID100970065
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name[(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate
SMILESC[C@@H]1[C@@H]2OC(C)(CC[C@H]2COC(=O)C(C)(C)C)O[C@H]1C=O
InChIInChI=1S/C16H26O5/c1-10-12(8-17)20-16(5)7-6-11(13(10)21-16)9-19-14(18)15(2,3)4/h8,10-13H,6-7,9H2,1-5H3/t10-,11-,12-,13-,16?/m0/s1
InChIKeyOTZFOGGBQIETAM-LSZCDFFJSA-N
XLogP2.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate (CID 100970065) is [(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate is C[C@@H]1[C@@H]2OC(C)(CC[C@H]2COC(=O)C(C)(C)C)O[C@H]1C=O.
What is the InChIKey of [(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is OTZFOGGBQIETAM-LSZCDFFJSA-N. The full InChI is InChI=1S/C16H26O5/c1-10-12(8-17)20-16(5)7-6-11(13(10)21-16)9-19-14(18)15(2,3)4/h8,10-13H,6-7,9H2,1-5H3/t10-,11-,12-,13-,16?/m0/s1.
What are the key properties of [(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate?
[(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 298.38 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6S)-3-formyl-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 100970065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).