(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde

C26H48O5 — CID 101004102

IUPAC(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](C=O)O2)O1
InChIInChI=1S/C26H48O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23(29-21-28-2)24-18-19-26(31-24)25-17-16-22(20-27)30-25/h20,22-26H,3-19,21H2,1-2H3/t22-,23-,24-,25-,26-/m0/s1
InChIKeyJVTIVPNPUKKUCX-LROMGURASA-N
MW440.67 g/mol
LogP6.36
Rot. Bonds19

About (2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde

(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde (PubChem CID 101004102) has the molecular formula C26H48O5 and a molecular weight of 440.67 g/mol. Its IUPAC name is (2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde
PubChem CID101004102
Molecular FormulaC26H48O5
Molecular Weight440.67 g/mol
Exact Mass440.35
IUPAC Name(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](C=O)O2)O1
InChIInChI=1S/C26H48O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23(29-21-28-2)24-18-19-26(31-24)25-17-16-22(20-27)30-25/h20,22-26H,3-19,21H2,1-2H3/t22-,23-,24-,25-,26-/m0/s1
InChIKeyJVTIVPNPUKKUCX-LROMGURASA-N
XLogP6.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde?
The IUPAC name of (2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde (CID 101004102) is (2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde.
What is the SMILES notation for (2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde?
The canonical SMILES for (2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde is CCCCCCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](C=O)O2)O1.
What is the InChIKey of (2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde?
The InChIKey is JVTIVPNPUKKUCX-LROMGURASA-N. The full InChI is InChI=1S/C26H48O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23(29-21-28-2)24-18-19-26(31-24)25-17-16-22(20-27)30-25/h20,22-26H,3-19,21H2,1-2H3/t22-,23-,24-,25-,26-/m0/s1.
What are the key properties of (2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde?
(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde has a molecular weight of 440.67 g/mol, XLogP of 6.36, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolane-2-carbaldehyde is sourced from PubChem (CID 101004102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).