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

C16H30O7 — CID 85197903

IUPAC2-(6-hydroxy-2,6-dimethyloct-7-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CC(C)(O)CCCC(C)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H30O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,10-15,17-21H,1,5-9H2,2-3H3
InChIKeyBTUZVFURXAOVBC-UHFFFAOYSA-N
MW334.41 g/mol
LogP-0.45
Rot. Bonds9

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

2-(6-hydroxy-2,6-dimethyloct-7-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 85197903) has the molecular formula C16H30O7 and a molecular weight of 334.41 g/mol. Its IUPAC name is 2-(6-hydroxy-2,6-dimethyloct-7-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(6-hydroxy-2,6-dimethyloct-7-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID85197903
Molecular FormulaC16H30O7
Molecular Weight334.41 g/mol
Exact Mass334.20
IUPAC Name2-(6-hydroxy-2,6-dimethyloct-7-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CC(C)(O)CCCC(C)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H30O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,10-15,17-21H,1,5-9H2,2-3H3
InChIKeyBTUZVFURXAOVBC-UHFFFAOYSA-N
XLogP-0.45
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
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'}

Analyze 2-(6-hydroxy-2,6-dimethyloct-7-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-Hydroxy-2-methyl-3-buten-1-yl beta-D-glucopyranoside
CID 102571608
Linalool 3,6-oxide primeveroside
CID 53463466
7-Hydroxyterpineol 8-glucoside
CID 85197858
4R-p-Menth-1-ene-7,8-diol 8-O-beta-D-glucopyranoside
CID 10758969
(2S,3R,4S,5S,6R)-2-[(3R,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 16086632
(2S,3R,4S,5S,6R)-2-[(3S,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124397025
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-(6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 21630862
Icariside C(1)
CID 6439265
NCGC00385387-01_C16H28O7_4-(Hydroxymethyl)-1-isopropyl-3-cyclohexen-1-yl beta-D-glucopyranoside
CID 56776282
Linalool 3,7-oxide beta-primeveroside
CID 131752012
(S)-p-Menth-1-ene-4,7-diol 4-glucoside
CID 76401267
cis-10-Hydroxylinalyl oxide 7-glucoside
CID 85189026

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-2,6-dimethyloct-7-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-(6-hydroxy-2,6-dimethyloct-7-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 85197903) is 2-(6-hydroxy-2,6-dimethyloct-7-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(6-hydroxy-2,6-dimethyloct-7-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(6-hydroxy-2,6-dimethyloct-7-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is C=CC(C)(O)CCCC(C)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(6-hydroxy-2,6-dimethyloct-7-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BTUZVFURXAOVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,10-15,17-21H,1,5-9H2,2-3H3.
What are the key properties of 2-(6-hydroxy-2,6-dimethyloct-7-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
2-(6-hydroxy-2,6-dimethyloct-7-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 334.41 g/mol, XLogP of -0.45, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-2,6-dimethyloct-7-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 85197903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).