(1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol

C15H28O4 — CID 162872902

IUPAC(1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol
SMILESC=C[C@@](C)(O)CC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C15H28O4/c1-6-14(4,18)9-7-11(16)15(5)10-8-12(19-15)13(2,3)17/h6,11-12,16-18H,1,7-10H2,2-5H3/t11-,12+,14+,15+/m0/s1
InChIKeyHSXGLWCOJRXCCK-CTHBEMJXSA-N
MW272.38 g/mol
LogP1.77
Rot. Bonds6

About (1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol

(1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol (PubChem CID 162872902) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol.

Molecular Properties

Compound Name(1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol
PubChem CID162872902
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol
SMILESC=C[C@@](C)(O)CC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C15H28O4/c1-6-14(4,18)9-7-11(16)15(5)10-8-12(19-15)13(2,3)17/h6,11-12,16-18H,1,7-10H2,2-5H3/t11-,12+,14+,15+/m0/s1
InChIKeyHSXGLWCOJRXCCK-CTHBEMJXSA-N
XLogP1.77
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol?
The IUPAC name of (1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol (CID 162872902) is (1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol.
What is the SMILES notation for (1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol?
The canonical SMILES for (1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol is C=C[C@@](C)(O)CC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1.
What is the InChIKey of (1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol?
The InChIKey is HSXGLWCOJRXCCK-CTHBEMJXSA-N. The full InChI is InChI=1S/C15H28O4/c1-6-14(4,18)9-7-11(16)15(5)10-8-12(19-15)13(2,3)17/h6,11-12,16-18H,1,7-10H2,2-5H3/t11-,12+,14+,15+/m0/s1.
What are the key properties of (1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol?
(1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol has a molecular weight of 272.38 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol is sourced from PubChem (CID 162872902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).