(2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol

C22H32O6 — CID 25136791

IUPAC(2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol
SMILESCC(C)=CCCCC1CCCc2c1ccc(O)c2O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H32O6/c1-13(2)6-3-4-7-14-8-5-9-16-15(14)10-11-17(23)21(16)28-22-20(26)19(25)18(24)12-27-22/h6,10-11,14,18-20,22-26H,3-5,7-9,12H2,1-2H3/t14?,18-,19+,20-,22+/m1/s1
InChIKeyMKNQXWVOQDXIIY-ZSDFJTCZSA-N
MW392.49 g/mol
LogP2.77
Rot. Bonds6

About (2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol (PubChem CID 25136791) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol
PubChem CID25136791
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name(2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol
SMILESCC(C)=CCCCC1CCCc2c1ccc(O)c2O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H32O6/c1-13(2)6-3-4-7-14-8-5-9-16-15(14)10-11-17(23)21(16)28-22-20(26)19(25)18(24)12-27-22/h6,10-11,14,18-20,22-26H,3-5,7-9,12H2,1-2H3/t14?,18-,19+,20-,22+/m1/s1
InChIKeyMKNQXWVOQDXIIY-ZSDFJTCZSA-N
XLogP2.77
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol (CID 25136791) is (2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol is CC(C)=CCCCC1CCCc2c1ccc(O)c2O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol?
The InChIKey is MKNQXWVOQDXIIY-ZSDFJTCZSA-N. The full InChI is InChI=1S/C22H32O6/c1-13(2)6-3-4-7-14-8-5-9-16-15(14)10-11-17(23)21(16)28-22-20(26)19(25)18(24)12-27-22/h6,10-11,14,18-20,22-26H,3-5,7-9,12H2,1-2H3/t14?,18-,19+,20-,22+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol has a molecular weight of 392.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[[2-hydroxy-5-(5-methylhex-4-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 25136791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).