(3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one

C15H26O5 — CID 56589577

IUPAC(3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one
SMILESCCCCC[C@@H](O)[C@@H]1CC[C@H]([C@H]2OC(=O)[C@H](C)[C@@H]2O)O1
InChIInChI=1S/C15H26O5/c1-3-4-5-6-10(16)11-7-8-12(19-11)14-13(17)9(2)15(18)20-14/h9-14,16-17H,3-8H2,1-2H3/t9-,10-,11+,12-,13+,14-/m1/s1
InChIKeyZKXVHWXMVPMZPT-IKKURHKOSA-N
MW286.37 g/mol
LogP1.40
Rot. Bonds6

About (3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one

(3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one (PubChem CID 56589577) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one
PubChem CID56589577
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one
SMILESCCCCC[C@@H](O)[C@@H]1CC[C@H]([C@H]2OC(=O)[C@H](C)[C@@H]2O)O1
InChIInChI=1S/C15H26O5/c1-3-4-5-6-10(16)11-7-8-12(19-11)14-13(17)9(2)15(18)20-14/h9-14,16-17H,3-8H2,1-2H3/t9-,10-,11+,12-,13+,14-/m1/s1
InChIKeyZKXVHWXMVPMZPT-IKKURHKOSA-N
XLogP1.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(R)-5-{(S)-11-Hydroxy-11-[(2S,5S)-5-((S)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-6-oxo-undecyl}-3-(2-oxo-propyl)-dihydro-furan-2-one
CID 44353866
(4R,5S)-4-hydroxy-3-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-5-methyloxolan-2-one
CID 44374289
5-[11-Hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 14680592
(2R,3R,4R)-2-Hydroxymethyl-5-oxo-4-tetradecyl-tetrahydro-furan-3-carboxylic acid methyl ester
CID 44268211
(R)-5-{(6S,11S)-6,11-Dihydroxy-11-[(2S,5S)-5-((S)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-undecyl}-3-(2-hydroxy-propyl)-dihydro-furan-2-one
CID 44353660
(R)-5-{(6S,11S)-6,11-Dihydroxy-11-[(2S,5S)-5-((S)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-undecyl}-3-(2-oxo-propyl)-dihydro-furan-2-one
CID 44353765
(S)-5-Methyl-3-{(2R,8S,13S)-2,8,13-trihydroxy-13-[(2S,5S)-5-((S)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-tridecyl}-dihydro-furan-2-one
CID 44353869
(2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 44580177

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one?
The IUPAC name of (3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one (CID 56589577) is (3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one.
What is the SMILES notation for (3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one?
The canonical SMILES for (3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one is CCCCC[C@@H](O)[C@@H]1CC[C@H]([C@H]2OC(=O)[C@H](C)[C@@H]2O)O1.
What is the InChIKey of (3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one?
The InChIKey is ZKXVHWXMVPMZPT-IKKURHKOSA-N. The full InChI is InChI=1S/C15H26O5/c1-3-4-5-6-10(16)11-7-8-12(19-11)14-13(17)9(2)15(18)20-14/h9-14,16-17H,3-8H2,1-2H3/t9-,10-,11+,12-,13+,14-/m1/s1.
What are the key properties of (3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one?
(3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one has a molecular weight of 286.37 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one is sourced from PubChem (CID 56589577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).