2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde

C20H36O4 — CID 13247577

IUPAC2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde
SMILESCC(C)CCC(O)C(C)CCC[C@]1(C)OC[C@]2(CC=O)CC[C@H]1O2
InChIInChI=1S/C20H36O4/c1-15(2)7-8-17(22)16(3)6-5-10-19(4)18-9-11-20(24-18,12-13-21)14-23-19/h13,15-18,22H,5-12,14H2,1-4H3/t16?,17?,18-,19+,20-/m1/s1
InChIKeyLBZGQJQBGVYAJD-ZCFHBRKKSA-N
MW340.50 g/mol
LogP3.89
Rot. Bonds10

About 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde

2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde (PubChem CID 13247577) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde
PubChem CID13247577
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde
SMILESCC(C)CCC(O)C(C)CCC[C@]1(C)OC[C@]2(CC=O)CC[C@H]1O2
InChIInChI=1S/C20H36O4/c1-15(2)7-8-17(22)16(3)6-5-10-19(4)18-9-11-20(24-18,12-13-21)14-23-19/h13,15-18,22H,5-12,14H2,1-4H3/t16?,17?,18-,19+,20-/m1/s1
InChIKeyLBZGQJQBGVYAJD-ZCFHBRKKSA-N
XLogP3.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde (CID 13247577) is 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde is CC(C)CCC(O)C(C)CCC[C@]1(C)OC[C@]2(CC=O)CC[C@H]1O2.
What is the InChIKey of 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde?
The InChIKey is LBZGQJQBGVYAJD-ZCFHBRKKSA-N. The full InChI is InChI=1S/C20H36O4/c1-15(2)7-8-17(22)16(3)6-5-10-19(4)18-9-11-20(24-18,12-13-21)14-23-19/h13,15-18,22H,5-12,14H2,1-4H3/t16?,17?,18-,19+,20-/m1/s1.
What are the key properties of 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde?
2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde has a molecular weight of 340.50 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,5R)-4-(5-hydroxy-4,8-dimethylnonyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde is sourced from PubChem (CID 13247577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).