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

C16H28O7 — CID 11759368

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4R,6R)-6-hydroxy-1-methyl-4-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
SMILESCC(C)[C@@H]1C=C[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C1
InChIInChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,11(18)6-9)23-15-14(21)13(20)12(19)10(7-17)22-15/h4-5,8-15,17-21H,6-7H2,1-3H3/t9-,10-,11-,12-,13+,14-,15+,16+/m1/s1
InChIKeyXRDWIDJQBPMTAE-SWZHBTMOSA-N
MW332.39 g/mol
LogP-0.85
Rot. Bonds4

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

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4R,6R)-6-hydroxy-1-methyl-4-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol (PubChem CID 11759368) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4R,6R)-6-hydroxy-1-methyl-4-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4R,6R)-6-hydroxy-1-methyl-4-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
PubChem CID11759368
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4R,6R)-6-hydroxy-1-methyl-4-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
SMILESCC(C)[C@@H]1C=C[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C1
InChIInChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,11(18)6-9)23-15-14(21)13(20)12(19)10(7-17)22-15/h4-5,8-15,17-21H,6-7H2,1-3H3/t9-,10-,11-,12-,13+,14-,15+,16+/m1/s1
InChIKeyXRDWIDJQBPMTAE-SWZHBTMOSA-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,6S)-2-(hydroxymethyl)-6-[(1S,4R,6R)-6-hydroxy-1-methyl-4-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S)-2,7-dihydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102316306
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-propan-2-ylcyclohexyl)methoxy]oxane-3,4,5-triol
CID 10426029
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(2R,3R,4S,5S,6R)-2-[(1R,2S,5S)-2,5-dihydroxy-5-propan-2-ylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101204061
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4R,6R)-6-hydroxy-1-methyl-4-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4R,6R)-6-hydroxy-1-methyl-4-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol (CID 11759368) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4R,6R)-6-hydroxy-1-methyl-4-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4R,6R)-6-hydroxy-1-methyl-4-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4R,6R)-6-hydroxy-1-methyl-4-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol is CC(C)[C@@H]1C=C[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C1.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4R,6R)-6-hydroxy-1-methyl-4-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol?
The InChIKey is XRDWIDJQBPMTAE-SWZHBTMOSA-N. The full InChI is InChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,11(18)6-9)23-15-14(21)13(20)12(19)10(7-17)22-15/h4-5,8-15,17-21H,6-7H2,1-3H3/t9-,10-,11-,12-,13+,14-,15+,16+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4R,6R)-6-hydroxy-1-methyl-4-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,4R,6R)-6-hydroxy-1-methyl-4-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,6S)-2-(hydroxymethyl)-6-[(1S,4R,6R)-6-hydroxy-1-methyl-4-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 11759368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).