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

C16H28O7 — CID 163043443

IUPAC(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(1R,2S)-2-hydroxy-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
SMILESCC1=C[C@H](O)[C@](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)(C(C)C)CC1
InChIInChI=1S/C16H28O7/c1-8(2)16(5-4-9(3)6-11(16)18)23-15-14(21)13(20)12(19)10(7-17)22-15/h6,8,10-15,17-21H,4-5,7H2,1-3H3/t10-,11+,12-,13+,14+,15+,16-/m1/s1
InChIKeyJMDWDRGHOPRHGO-NMCQGECBSA-N
MW332.39 g/mol
LogP-0.70
Rot. Bonds4

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

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(1R,2S)-2-hydroxy-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol (PubChem CID 163043443) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(1R,2S)-2-hydroxy-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(1R,2S)-2-hydroxy-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
PubChem CID163043443
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(1R,2S)-2-hydroxy-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
SMILESCC1=C[C@H](O)[C@](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)(C(C)C)CC1
InChIInChI=1S/C16H28O7/c1-8(2)16(5-4-9(3)6-11(16)18)23-15-14(21)13(20)12(19)10(7-17)22-15/h6,8,10-15,17-21H,4-5,7H2,1-3H3/t10-,11+,12-,13+,14+,15+,16-/m1/s1
InChIKeyJMDWDRGHOPRHGO-NMCQGECBSA-N
XLogP-0.70
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 ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(1R,2S)-2-hydroxy-4-methyl-1-propan-2-ylcyclohex-3-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,5S,6S)-2-(hydroxymethyl)-6-[(1R,2S)-2-hydroxy-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(1R,2S)-2-hydroxy-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol (CID 163043443) is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(1R,2S)-2-hydroxy-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(1R,2S)-2-hydroxy-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(1R,2S)-2-hydroxy-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol is CC1=C[C@H](O)[C@](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)(C(C)C)CC1.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(1R,2S)-2-hydroxy-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?
The InChIKey is JMDWDRGHOPRHGO-NMCQGECBSA-N. The full InChI is InChI=1S/C16H28O7/c1-8(2)16(5-4-9(3)6-11(16)18)23-15-14(21)13(20)12(19)10(7-17)22-15/h6,8,10-15,17-21H,4-5,7H2,1-3H3/t10-,11+,12-,13+,14+,15+,16-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(1R,2S)-2-hydroxy-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(1R,2S)-2-hydroxy-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol has a molecular weight of 332.39 g/mol, XLogP of -0.70, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(1R,2S)-2-hydroxy-4-methyl-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 163043443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).