(1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol

C25H45ClO4 — CID 71468866

IUPAC(1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
SMILESC=CCCC[C@@H](O)[C@H]1CC[C@H]([C@@H]2C[C@@H](Cl)[C@H]([C@H](O)CCCCCCCCCC)O2)O1
InChIInChI=1S/C25H45ClO4/c1-3-5-7-8-9-10-11-13-15-21(28)25-19(26)18-24(30-25)23-17-16-22(29-23)20(27)14-12-6-4-2/h4,19-25,27-28H,2-3,5-18H2,1H3/t19-,20-,21-,22-,23-,24+,25-/m1/s1
InChIKeyZLRIEICHXOGSDH-OZSWJIHKSA-N
MW445.08 g/mol
LogP5.91
Rot. Bonds16

About (1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol

(1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol (PubChem CID 71468866) has the molecular formula C25H45ClO4 and a molecular weight of 445.08 g/mol. Its IUPAC name is (1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
PubChem CID71468866
Molecular FormulaC25H45ClO4
Molecular Weight445.08 g/mol
Exact Mass444.30
IUPAC Name(1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
SMILESC=CCCC[C@@H](O)[C@H]1CC[C@H]([C@@H]2C[C@@H](Cl)[C@H]([C@H](O)CCCCCCCCCC)O2)O1
InChIInChI=1S/C25H45ClO4/c1-3-5-7-8-9-10-11-13-15-21(28)25-19(26)18-24(30-25)23-17-16-22(29-23)20(27)14-12-6-4-2/h4,19-25,27-28H,2-3,5-18H2,1H3/t19-,20-,21-,22-,23-,24+,25-/m1/s1
InChIKeyZLRIEICHXOGSDH-OZSWJIHKSA-N
XLogP5.91
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.08
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
CID 11533144
(1R)-1-[(2R,5R)-5-[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]oxolan-2-yl]undecan-1-ol
CID 16755942
(2R,3R,5R)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol
CID 53350173
(2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol
CID 11781945
4-[2,13-dihydroxy-13-[3-hydroxy-5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 14608520
(2S)-4-[(2S,13R)-2,13-dihydroxy-13-[(2S,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 163194201
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 102209553
(5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-one
CID 11099459
1-(5-ethyloxolan-2-yl)tridecan-1-ol
CID 20670075
(1R)-1-[(2S,5R)-5-[(1S)-1-hydroxypentyl]oxolan-2-yl]pentan-1-ol
CID 101238341
1-(3-methylcyclopentyl)oct-7-en-1-ol
CID 107008594
(1R)-1-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]pent-4-en-1-ol
CID 11177810

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol?
The IUPAC name of (1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol (CID 71468866) is (1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol.
What is the SMILES notation for (1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol?
The canonical SMILES for (1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol is C=CCCC[C@@H](O)[C@H]1CC[C@H]([C@@H]2C[C@@H](Cl)[C@H]([C@H](O)CCCCCCCCCC)O2)O1.
What is the InChIKey of (1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol?
The InChIKey is ZLRIEICHXOGSDH-OZSWJIHKSA-N. The full InChI is InChI=1S/C25H45ClO4/c1-3-5-7-8-9-10-11-13-15-21(28)25-19(26)18-24(30-25)23-17-16-22(29-23)20(27)14-12-6-4-2/h4,19-25,27-28H,2-3,5-18H2,1H3/t19-,20-,21-,22-,23-,24+,25-/m1/s1.
What are the key properties of (1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol?
(1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol has a molecular weight of 445.08 g/mol, XLogP of 5.91, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol is sourced from PubChem (CID 71468866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).