(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol

C16H26O6 — CID 163023349

IUPAC(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol
SMILESC=C(C)[C@H]1CCC(=C)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1
InChIInChI=1S/C16H26O6/c1-8(2)10-5-4-9(3)11(6-10)21-16-15(20)14(19)13(18)12(7-17)22-16/h10-20H,1,3-7H2,2H3/t10-,11-,12-,13-,14+,15-,16-/m0/s1
InChIKeyJPZGUGYVOUXHEX-UEHHLCAESA-N
MW314.38 g/mol
LogP0.10
Rot. Bonds4

About (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol (PubChem CID 163023349) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol
PubChem CID163023349
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol
SMILESC=C(C)[C@H]1CCC(=C)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1
InChIInChI=1S/C16H26O6/c1-8(2)10-5-4-9(3)11(6-10)21-16-15(20)14(19)13(18)12(7-17)22-16/h10-20H,1,3-7H2,2H3/t10-,11-,12-,13-,14+,15-,16-/m0/s1
InChIKeyJPZGUGYVOUXHEX-UEHHLCAESA-N
XLogP0.10
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol (CID 163023349) is (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol is C=C(C)[C@H]1CCC(=C)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol?
The InChIKey is JPZGUGYVOUXHEX-UEHHLCAESA-N. The full InChI is InChI=1S/C16H26O6/c1-8(2)10-5-4-9(3)11(6-10)21-16-15(20)14(19)13(18)12(7-17)22-16/h10-20H,1,3-7H2,2H3/t10-,11-,12-,13-,14+,15-,16-/m0/s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol?
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol has a molecular weight of 314.38 g/mol, XLogP of 0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1S,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 163023349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).