(5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one

C19H32O6 — CID 134930890

IUPAC(5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
SMILESC[C@@H](CO)[C@@H](O)[C@@H]1C[C@H](C)[C@H]([C@]2(C)CC[C@H]([C@]3(C)CCC(=O)O3)O2)O1
InChIInChI=1S/C19H32O6/c1-11-9-13(16(22)12(2)10-20)23-17(11)19(4)7-5-14(24-19)18(3)8-6-15(21)25-18/h11-14,16-17,20,22H,5-10H2,1-4H3/t11-,12-,13-,14+,16+,17+,18-,19-/m0/s1
InChIKeyAACAUTYRKLHPSV-ZMFCCABISA-N
MW356.46 g/mol
LogP1.80
Rot. Bonds5

About (5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one

(5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one (PubChem CID 134930890) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is (5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
PubChem CID134930890
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name(5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
SMILESC[C@@H](CO)[C@@H](O)[C@@H]1C[C@H](C)[C@H]([C@]2(C)CC[C@H]([C@]3(C)CCC(=O)O3)O2)O1
InChIInChI=1S/C19H32O6/c1-11-9-13(16(22)12(2)10-20)23-17(11)19(4)7-5-14(24-19)18(3)8-6-15(21)25-18/h11-14,16-17,20,22H,5-10H2,1-4H3/t11-,12-,13-,14+,16+,17+,18-,19-/m0/s1
InChIKeyAACAUTYRKLHPSV-ZMFCCABISA-N
XLogP1.80
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 71454116
(5S)-5-[(11R)-11-hydroxy-11-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 44374337
4-[7-Hydroxy-2-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoic acid
CID 91790
(5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 44277955
2,3-Dihydroxypropyl 2,3-dideoxy-2-hexadecylpentonate
CID 44152234
(-)-Erythronolide B
CID 441113
5-[7-(5-{1,4-Dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl}oxolan-2-yl)heptyl]-3-(2-oxopropyl)oxolan-2-one
CID 3086646
Gigantetrocinone
CID 10438502

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one (CID 134930890) is (5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one is C[C@@H](CO)[C@@H](O)[C@@H]1C[C@H](C)[C@H]([C@]2(C)CC[C@H]([C@]3(C)CCC(=O)O3)O2)O1.
What is the InChIKey of (5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
The InChIKey is AACAUTYRKLHPSV-ZMFCCABISA-N. The full InChI is InChI=1S/C19H32O6/c1-11-9-13(16(22)12(2)10-20)23-17(11)19(4)7-5-14(24-19)18(3)8-6-15(21)25-18/h11-14,16-17,20,22H,5-10H2,1-4H3/t11-,12-,13-,14+,16+,17+,18-,19-/m0/s1.
What are the key properties of (5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
(5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one has a molecular weight of 356.46 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R,5S)-5-[(2R,3S,5S)-5-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 134930890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).