(2R,3R,4S,5S,6R)-2-[(3S,4S)-4-hydroxy-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H30O7 — CID 163038860

IUPAC(2R,3R,4S,5S,6R)-2-[(3S,4S)-4-hydroxy-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)=CC[C@H](O)[C@@H](C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H30O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,10-21H,5-8H2,1-3H3/t10-,11-,12+,13+,14-,15+,16+/m0/s1
InChIKeyDTOXLDOZAOLTHK-OBKMEXPCSA-N
MW334.41 g/mol
LogP-0.45
Rot. Bonds8

About (2R,3R,4S,5S,6R)-2-[(3S,4S)-4-hydroxy-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(3S,4S)-4-hydroxy-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163038860) has the molecular formula C16H30O7 and a molecular weight of 334.41 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(3S,4S)-4-hydroxy-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(3S,4S)-4-hydroxy-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163038860
Molecular FormulaC16H30O7
Molecular Weight334.41 g/mol
Exact Mass334.20
IUPAC Name(2R,3R,4S,5S,6R)-2-[(3S,4S)-4-hydroxy-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)=CC[C@H](O)[C@@H](C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H30O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,10-21H,5-8H2,1-3H3/t10-,11-,12+,13+,14-,15+,16+/m0/s1
InChIKeyDTOXLDOZAOLTHK-OBKMEXPCSA-N
XLogP-0.45
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (2R,3R,4S,5S,6R)-2-[(3S,4S)-4-hydroxy-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(3S,4S)-4-hydroxy-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163038860) is (2R,3R,4S,5S,6R)-2-[(3S,4S)-4-hydroxy-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(3S,4S)-4-hydroxy-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(3S,4S)-4-hydroxy-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)=CC[C@H](O)[C@@H](C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(3S,4S)-4-hydroxy-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DTOXLDOZAOLTHK-OBKMEXPCSA-N. The full InChI is InChI=1S/C16H30O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,10-21H,5-8H2,1-3H3/t10-,11-,12+,13+,14-,15+,16+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(3S,4S)-4-hydroxy-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(3S,4S)-4-hydroxy-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 334.41 g/mol, XLogP of -0.45, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(3S,4S)-4-hydroxy-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163038860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).