(2S)-2-(9H-xanthen-9-yl)octanal

C21H24O2 — CID 88882141

IUPAC(2S)-2-(9H-xanthen-9-yl)octanal
SMILESCCCCCC[C@H](C=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H24O2/c1-2-3-4-5-10-16(15-22)21-17-11-6-8-13-19(17)23-20-14-9-7-12-18(20)21/h6-9,11-16,21H,2-5,10H2,1H3/t16-/m1/s1
InChIKeyRGERUZFCOGCMRK-MRXNPFEDSA-N
MW308.42 g/mol
LogP5.71
Rot. Bonds7

About (2S)-2-(9H-xanthen-9-yl)octanal

(2S)-2-(9H-xanthen-9-yl)octanal (PubChem CID 88882141) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is (2S)-2-(9H-xanthen-9-yl)octanal.

Molecular Properties

Compound Name(2S)-2-(9H-xanthen-9-yl)octanal
PubChem CID88882141
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name(2S)-2-(9H-xanthen-9-yl)octanal
SMILESCCCCCC[C@H](C=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H24O2/c1-2-3-4-5-10-16(15-22)21-17-11-6-8-13-19(17)23-20-14-9-7-12-18(20)21/h6-9,11-16,21H,2-5,10H2,1H3/t16-/m1/s1
InChIKeyRGERUZFCOGCMRK-MRXNPFEDSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-(9H-xanthen-9-yl)octanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one
CID 21268011
butyl-dimethyl-(9H-xanthen-9-yloxy)silane
CID 70114152
2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal
CID 54347581
1-(9H-xanthen-9-yl)pentan-1-one
CID 141493444
1-(3,4-dihydro-2H-chromen-4-yl)octylhydrazine
CID 105233759
N-[1-(2-methyldecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide
CID 57115077
ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
CID 12676138
3-(2-nonylphenyl)-3H-1-benzofuran-2-one
CID 54113873
9-methyl-9H-xanthene;propane
CID 143256907
1-(3,4-dihydro-2H-chromen-4-yl)hexan-2-ol
CID 104769238
2-(2-bromooctyl)-2,3-dihydro-1-benzofuran
CID 18934310
2-methyl-1-(9H-xanthen-9-yl)propan-1-ol
CID 23562247

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-xanthen-9-yl)octanal?
The IUPAC name of (2S)-2-(9H-xanthen-9-yl)octanal (CID 88882141) is (2S)-2-(9H-xanthen-9-yl)octanal.
What is the SMILES notation for (2S)-2-(9H-xanthen-9-yl)octanal?
The canonical SMILES for (2S)-2-(9H-xanthen-9-yl)octanal is CCCCCC[C@H](C=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of (2S)-2-(9H-xanthen-9-yl)octanal?
The InChIKey is RGERUZFCOGCMRK-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24O2/c1-2-3-4-5-10-16(15-22)21-17-11-6-8-13-19(17)23-20-14-9-7-12-18(20)21/h6-9,11-16,21H,2-5,10H2,1H3/t16-/m1/s1.
What are the key properties of (2S)-2-(9H-xanthen-9-yl)octanal?
(2S)-2-(9H-xanthen-9-yl)octanal has a molecular weight of 308.42 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-xanthen-9-yl)octanal is sourced from PubChem (CID 88882141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).