(2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde

C21H38O3 — CID 89398036

IUPAC(2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde
SMILESCCCCCCCCCC[C@@H](C)[C@H]1CC[C@H]([C@H]2CC[C@H](C=O)O2)O1
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-17(2)19-14-15-21(24-19)20-13-12-18(16-22)23-20/h16-21H,3-15H2,1-2H3/t17-,18-,19-,20-,21-/m1/s1
InChIKeySNAZFTVZAYGQAA-PFAUGDHASA-N
MW338.53 g/mol
LogP5.45
Rot. Bonds12

About (2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde

(2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde (PubChem CID 89398036) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is (2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde
PubChem CID89398036
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name(2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde
SMILESCCCCCCCCCC[C@@H](C)[C@H]1CC[C@H]([C@H]2CC[C@H](C=O)O2)O1
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-17(2)19-14-15-21(24-19)20-13-12-18(16-22)23-20/h16-21H,3-15H2,1-2H3/t17-,18-,19-,20-,21-/m1/s1
InChIKeySNAZFTVZAYGQAA-PFAUGDHASA-N
XLogP5.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde?
The IUPAC name of (2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde (CID 89398036) is (2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde.
What is the SMILES notation for (2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde?
The canonical SMILES for (2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde is CCCCCCCCCC[C@@H](C)[C@H]1CC[C@H]([C@H]2CC[C@H](C=O)O2)O1.
What is the InChIKey of (2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde?
The InChIKey is SNAZFTVZAYGQAA-PFAUGDHASA-N. The full InChI is InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-17(2)19-14-15-21(24-19)20-13-12-18(16-22)23-20/h16-21H,3-15H2,1-2H3/t17-,18-,19-,20-,21-/m1/s1.
What are the key properties of (2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde?
(2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde has a molecular weight of 338.53 g/mol, XLogP of 5.45, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-[(2R,5R)-5-[(2R)-dodecan-2-yl]oxolan-2-yl]oxolane-2-carbaldehyde is sourced from PubChem (CID 89398036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).