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

C16H28O7 — CID 11823767

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
SMILESCC1=C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C(C)C)C[C@H]1O
InChIInChI=1S/C16H28O7/c1-7(2)9-5-10(18)8(3)4-11(9)22-16-15(21)14(20)13(19)12(6-17)23-16/h4,7,9-21H,5-6H2,1-3H3/t9-,10+,11-,12+,13+,14-,15+,16+/m0/s1
InChIKeyXCQWGTGYNVGXJZ-FVEFAZKQSA-N
MW332.39 g/mol
LogP-0.85
Rot. Bonds4

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol (PubChem CID 11823767) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
PubChem CID11823767
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
SMILESCC1=C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C(C)C)C[C@H]1O
InChIInChI=1S/C16H28O7/c1-7(2)9-5-10(18)8(3)4-11(9)22-16-15(21)14(20)13(19)12(6-17)23-16/h4,7,9-21H,5-6H2,1-3H3/t9-,10+,11-,12+,13+,14-,15+,16+/m0/s1
InChIKeyXCQWGTGYNVGXJZ-FVEFAZKQSA-N
XLogP-0.85
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol (CID 11823767) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4R,6S)-4-hydroxy-3-methyl-6-propan-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,4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol is CC1=C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C(C)C)C[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol?
The InChIKey is XCQWGTGYNVGXJZ-FVEFAZKQSA-N. The full InChI is InChI=1S/C16H28O7/c1-7(2)9-5-10(18)8(3)4-11(9)22-16-15(21)14(20)13(19)12(6-17)23-16/h4,7,9-21H,5-6H2,1-3H3/t9-,10+,11-,12+,13+,14-,15+,16+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol has a molecular weight of 332.39 g/mol, XLogP of -0.85, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 11823767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).