(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol

C16H26O6 — CID 10567249

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
SMILESC=C(C)[C@@H]1CC=C(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/h4,10-20H,1,5-7H2,2-3H3/t10-,11-,12-,13-,14+,15-,16-/m1/s1
InChIKeyIPOIBBMZOXJYFV-QORBILMTSA-N
MW314.38 g/mol
LogP0.10
Rot. Bonds4

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol (PubChem CID 10567249) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
PubChem CID10567249
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
SMILESC=C(C)[C@@H]1CC=C(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/h4,10-20H,1,5-7H2,2-3H3/t10-,11-,12-,13-,14+,15-,16-/m1/s1
InChIKeyIPOIBBMZOXJYFV-QORBILMTSA-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'}

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

Geranyl glucoside
CID 10710515
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-2-methyl-4-[(1R,5R)-4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,5R)-2,6,6-trimethyl-5-[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]but-2-enoxy]oxane-3,4,5-triol
CID 102303870
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
CID 131750855
(2R,3R,4S,5S,6R)-2-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10314695
Geranyl 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranoside
CID 15624181
(R)-Linalyl beta-vicianoside
CID 23815399
Neohancoside A
CID 131802
Geranyl beta-primeveroside
CID 6443689
Lyciumoside III
CID 131752673
Citronellyl beta-sophoroside
CID 131751330
Lyciumoside I
CID 10326675
Lyciumoside II
CID 11765826

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol (CID 10567249) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol is C=C(C)[C@@H]1CC=C(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 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol?
The InChIKey is IPOIBBMZOXJYFV-QORBILMTSA-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/h4,10-20H,1,5-7H2,2-3H3/t10-,11-,12-,13-,14+,15-,16-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]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 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 10567249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).