2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde

C20H32O4 — CID 13367192

IUPAC2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-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/C20H32O4/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/h7,13,16,18H,5-6,8-12,14H2,1-4H3/t16?,18-,19+,20-/m1/s1
InChIKeyXWSSJHFFYIZUGV-ZNBHLAFESA-N
MW336.47 g/mol
LogP4.01
Rot. Bonds9

About 2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde

2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde (PubChem CID 13367192) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde
PubChem CID13367192
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-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/C20H32O4/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/h7,13,16,18H,5-6,8-12,14H2,1-4H3/t16?,18-,19+,20-/m1/s1
InChIKeyXWSSJHFFYIZUGV-ZNBHLAFESA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde (CID 13367192) is 2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-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-(4,8-dimethyl-5-oxonon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde?
The InChIKey is XWSSJHFFYIZUGV-ZNBHLAFESA-N. The full InChI is InChI=1S/C20H32O4/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/h7,13,16,18H,5-6,8-12,14H2,1-4H3/t16?,18-,19+,20-/m1/s1.
What are the key properties of 2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde?
2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde has a molecular weight of 336.47 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,5R)-4-(4,8-dimethyl-5-oxonon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetaldehyde is sourced from PubChem (CID 13367192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).