5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol

C25H38O5 — CID 70843942

IUPAC5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol
SMILESCCCCCCCCCCC1C=C2OC(C3=CC(O)C(O)C(O)=C3)C(O)CC2=CC1
InChIInChI=1S/C25H38O5/c1-2-3-4-5-6-7-8-9-10-17-11-12-18-14-22(28)25(30-23(18)13-17)19-15-20(26)24(29)21(27)16-19/h12-13,15-17,20,22,24-29H,2-11,14H2,1H3
InChIKeyHLFRNMUXXDLHCO-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.60
Rot. Bonds10

About 5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol

5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol (PubChem CID 70843942) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is 5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol.

Molecular Properties

Compound Name5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol
PubChem CID70843942
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol
SMILESCCCCCCCCCCC1C=C2OC(C3=CC(O)C(O)C(O)=C3)C(O)CC2=CC1
InChIInChI=1S/C25H38O5/c1-2-3-4-5-6-7-8-9-10-17-11-12-18-14-22(28)25(30-23(18)13-17)19-15-20(26)24(29)21(27)16-19/h12-13,15-17,20,22,24-29H,2-11,14H2,1H3
InChIKeyHLFRNMUXXDLHCO-UHFFFAOYSA-N
XLogP4.60
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol?
The IUPAC name of 5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol (CID 70843942) is 5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol.
What is the SMILES notation for 5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol?
The canonical SMILES for 5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol is CCCCCCCCCCC1C=C2OC(C3=CC(O)C(O)C(O)=C3)C(O)CC2=CC1.
What is the InChIKey of 5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol?
The InChIKey is HLFRNMUXXDLHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5/c1-2-3-4-5-6-7-8-9-10-17-11-12-18-14-22(28)25(30-23(18)13-17)19-15-20(26)24(29)21(27)16-19/h12-13,15-17,20,22,24-29H,2-11,14H2,1H3.
What are the key properties of 5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol?
5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol has a molecular weight of 418.57 g/mol, XLogP of 4.60, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-decyl-3-hydroxy-3,4,6,7-tetrahydro-2H-chromen-2-yl)cyclohexa-3,5-diene-1,2,3-triol is sourced from PubChem (CID 70843942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).