2-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde

C23H34O3 — CID 11164221

IUPAC2-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde
SMILESCC(C)C/C=C/[C@@H](C[C@@H]1CC[C@H](C)[C@@H](CC=O)O1)OCc1ccccc1
InChIInChI=1S/C23H34O3/c1-18(2)8-7-11-21(25-17-20-9-5-4-6-10-20)16-22-13-12-19(3)23(26-22)14-15-24/h4-7,9-11,15,18-19,21-23H,8,12-14,16-17H2,1-3H3/b11-7+/t19-,21-,22-,23+/m0/s1
InChIKeyHDSRDTKWVBXZAS-FXVVSLRXSA-N
MW358.52 g/mol
LogP5.34
Rot. Bonds10

About 2-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde

2-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde (PubChem CID 11164221) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 2-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde
PubChem CID11164221
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name2-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde
SMILESCC(C)C/C=C/[C@@H](C[C@@H]1CC[C@H](C)[C@@H](CC=O)O1)OCc1ccccc1
InChIInChI=1S/C23H34O3/c1-18(2)8-7-11-21(25-17-20-9-5-4-6-10-20)16-22-13-12-19(3)23(26-22)14-15-24/h4-7,9-11,15,18-19,21-23H,8,12-14,16-17H2,1-3H3/b11-7+/t19-,21-,22-,23+/m0/s1
InChIKeyHDSRDTKWVBXZAS-FXVVSLRXSA-N
XLogP5.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde (CID 11164221) is 2-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde is CC(C)C/C=C/[C@@H](C[C@@H]1CC[C@H](C)[C@@H](CC=O)O1)OCc1ccccc1.
What is the InChIKey of 2-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde?
The InChIKey is HDSRDTKWVBXZAS-FXVVSLRXSA-N. The full InChI is InChI=1S/C23H34O3/c1-18(2)8-7-11-21(25-17-20-9-5-4-6-10-20)16-22-13-12-19(3)23(26-22)14-15-24/h4-7,9-11,15,18-19,21-23H,8,12-14,16-17H2,1-3H3/b11-7+/t19-,21-,22-,23+/m0/s1.
What are the key properties of 2-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde?
2-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde has a molecular weight of 358.52 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde is sourced from PubChem (CID 11164221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).