(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[3-(dimethylamino)propoxy]-3-octadecoxy-2H-furan-5-one;hydrochloride

C29H56ClNO6 — CID 70480311

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[3-(dimethylamino)propoxy]-3-octadecoxy-2H-furan-5-one;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCOC1=C(OCCCN(C)C)C(=O)O[C@@H]1[C@@H](O)CO.Cl
InChIInChI=1S/C29H55NO6.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-27-26(25(32)24-31)36-29(33)28(27)35-23-20-21-30(2)3;/h25-26,31-32H,4-24H2,1-3H3;1H/t25-,26+;/m0./s1
InChIKeyJORDXHYUOUVBKI-ZDGKEXRSSA-N
MW550.22 g/mol
LogP6.14
Rot. Bonds25

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[3-(dimethylamino)propoxy]-3-octadecoxy-2H-furan-5-one;hydrochloride

(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[3-(dimethylamino)propoxy]-3-octadecoxy-2H-furan-5-one;hydrochloride (PubChem CID 70480311) has the molecular formula C29H56ClNO6 and a molecular weight of 550.22 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[3-(dimethylamino)propoxy]-3-octadecoxy-2H-furan-5-one;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[3-(dimethylamino)propoxy]-3-octadecoxy-2H-furan-5-one;hydrochloride
PubChem CID70480311
Molecular FormulaC29H56ClNO6
Molecular Weight550.22 g/mol
Exact Mass549.38
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[3-(dimethylamino)propoxy]-3-octadecoxy-2H-furan-5-one;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCOC1=C(OCCCN(C)C)C(=O)O[C@@H]1[C@@H](O)CO.Cl
InChIInChI=1S/C29H55NO6.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-27-26(25(32)24-31)36-29(33)28(27)35-23-20-21-30(2)3;/h25-26,31-32H,4-24H2,1-3H3;1H/t25-,26+;/m0./s1
InChIKeyJORDXHYUOUVBKI-ZDGKEXRSSA-N
XLogP6.14
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.22
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[3-(dimethylamino)propoxy]-3-octadecoxy-2H-furan-5-one;hydrochloride?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[3-(dimethylamino)propoxy]-3-octadecoxy-2H-furan-5-one;hydrochloride (CID 70480311) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[3-(dimethylamino)propoxy]-3-octadecoxy-2H-furan-5-one;hydrochloride.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[3-(dimethylamino)propoxy]-3-octadecoxy-2H-furan-5-one;hydrochloride?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[3-(dimethylamino)propoxy]-3-octadecoxy-2H-furan-5-one;hydrochloride is CCCCCCCCCCCCCCCCCCOC1=C(OCCCN(C)C)C(=O)O[C@@H]1[C@@H](O)CO.Cl.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[3-(dimethylamino)propoxy]-3-octadecoxy-2H-furan-5-one;hydrochloride?
The InChIKey is JORDXHYUOUVBKI-ZDGKEXRSSA-N. The full InChI is InChI=1S/C29H55NO6.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-27-26(25(32)24-31)36-29(33)28(27)35-23-20-21-30(2)3;/h25-26,31-32H,4-24H2,1-3H3;1H/t25-,26+;/m0./s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[3-(dimethylamino)propoxy]-3-octadecoxy-2H-furan-5-one;hydrochloride?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[3-(dimethylamino)propoxy]-3-octadecoxy-2H-furan-5-one;hydrochloride has a molecular weight of 550.22 g/mol, XLogP of 6.14, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[3-(dimethylamino)propoxy]-3-octadecoxy-2H-furan-5-one;hydrochloride is sourced from PubChem (CID 70480311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).