2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde

C17H30O5 — CID 88841205

IUPAC2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde
SMILESCCCCCC1(CC[C@@H]2[C@@H](CC=O)[C@@H](O)C[C@H]2O)OCCO1
InChIInChI=1S/C17H30O5/c1-2-3-4-7-17(21-10-11-22-17)8-5-13-14(6-9-18)16(20)12-15(13)19/h9,13-16,19-20H,2-8,10-12H2,1H3/t13-,14-,15-,16+/m1/s1
InChIKeySQSMHKVOLMBJFF-FPCVCCKLSA-N
MW314.42 g/mol
LogP2.04
Rot. Bonds9

About 2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde

2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde (PubChem CID 88841205) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde
PubChem CID88841205
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde
SMILESCCCCCC1(CC[C@@H]2[C@@H](CC=O)[C@@H](O)C[C@H]2O)OCCO1
InChIInChI=1S/C17H30O5/c1-2-3-4-7-17(21-10-11-22-17)8-5-13-14(6-9-18)16(20)12-15(13)19/h9,13-16,19-20H,2-8,10-12H2,1H3/t13-,14-,15-,16+/m1/s1
InChIKeySQSMHKVOLMBJFF-FPCVCCKLSA-N
XLogP2.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde?
The IUPAC name of 2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde (CID 88841205) is 2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde is CCCCCC1(CC[C@@H]2[C@@H](CC=O)[C@@H](O)C[C@H]2O)OCCO1.
What is the InChIKey of 2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde?
The InChIKey is SQSMHKVOLMBJFF-FPCVCCKLSA-N. The full InChI is InChI=1S/C17H30O5/c1-2-3-4-7-17(21-10-11-22-17)8-5-13-14(6-9-18)16(20)12-15(13)19/h9,13-16,19-20H,2-8,10-12H2,1H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of 2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde?
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde has a molecular weight of 314.42 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde is sourced from PubChem (CID 88841205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).