(1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde

C16H20O4 — CID 101396472

IUPAC(1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde
SMILESC[C@@H]1C[C@@H]2O[C@](COCc3ccccc3)(C1)O[C@@H]2C=O
InChIInChI=1S/C16H20O4/c1-12-7-14-15(9-17)20-16(8-12,19-14)11-18-10-13-5-3-2-4-6-13/h2-6,9,12,14-15H,7-8,10-11H2,1H3/t12-,14+,15-,16-/m1/s1
InChIKeyXLLQFRZEDFBQDH-SLBVQIDZSA-N
MW276.33 g/mol
LogP2.31
Rot. Bonds5

About (1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde

(1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde (PubChem CID 101396472) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde.

Molecular Properties

Compound Name(1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde
PubChem CID101396472
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde
SMILESC[C@@H]1C[C@@H]2O[C@](COCc3ccccc3)(C1)O[C@@H]2C=O
InChIInChI=1S/C16H20O4/c1-12-7-14-15(9-17)20-16(8-12,19-14)11-18-10-13-5-3-2-4-6-13/h2-6,9,12,14-15H,7-8,10-11H2,1H3/t12-,14+,15-,16-/m1/s1
InChIKeyXLLQFRZEDFBQDH-SLBVQIDZSA-N
XLogP2.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
CID 135053964
2-[(2R,4S,7S)-7-hydroxy-2,4-dimethyl-5-methylidene-7-[(1R,3S,5S,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]heptyl]isoindole-1,3-dione
CID 102149892
(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11269526
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 88609007
cis-(1S,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 90322673
(2R,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11091791
3-methyl-2-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 150125273
[(1S,2S)-2-methyl-4,4-bis(phenylmethoxymethyl)cyclopentyl]methanol
CID 15473516
(1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane
CID 70790142
(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde
CID 131847944
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde?
The IUPAC name of (1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde (CID 101396472) is (1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde.
What is the SMILES notation for (1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde?
The canonical SMILES for (1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde is C[C@@H]1C[C@@H]2O[C@](COCc3ccccc3)(C1)O[C@@H]2C=O.
What is the InChIKey of (1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde?
The InChIKey is XLLQFRZEDFBQDH-SLBVQIDZSA-N. The full InChI is InChI=1S/C16H20O4/c1-12-7-14-15(9-17)20-16(8-12,19-14)11-18-10-13-5-3-2-4-6-13/h2-6,9,12,14-15H,7-8,10-11H2,1H3/t12-,14+,15-,16-/m1/s1.
What are the key properties of (1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde?
(1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde has a molecular weight of 276.33 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7S)-3-methyl-5-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-7-carbaldehyde is sourced from PubChem (CID 101396472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).