2-(3-cyclohexyloxy-4-hydroxy-5-methoxyphenyl)-11-methoxy-4-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

C36H44O7 — CID 162833284

IUPAC2-(3-cyclohexyloxy-4-hydroxy-5-methoxyphenyl)-11-methoxy-4-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCCCCCC1c2c(cc(OC)c3c2CCc2cc(O)ccc2-3)OC(c2cc(OC)c(O)c(OC3CCCCC3)c2)C1O
InChIInChI=1S/C36H44O7/c1-4-5-7-12-27-33-26-15-13-21-17-23(37)14-16-25(21)32(26)28(40-2)20-29(33)43-36(34(27)38)22-18-30(41-3)35(39)31(19-22)42-24-10-8-6-9-11-24/h14,16-20,24,27,34,36-39H,4-13,15H2,1-3H3
InChIKeyYQKFDVCFIZBFOU-UHFFFAOYSA-N
MW588.74 g/mol
LogP7.75
Rot. Bonds9

About 2-(3-cyclohexyloxy-4-hydroxy-5-methoxyphenyl)-11-methoxy-4-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

2-(3-cyclohexyloxy-4-hydroxy-5-methoxyphenyl)-11-methoxy-4-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (PubChem CID 162833284) has the molecular formula C36H44O7 and a molecular weight of 588.74 g/mol. Its IUPAC name is 2-(3-cyclohexyloxy-4-hydroxy-5-methoxyphenyl)-11-methoxy-4-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.

Molecular Properties

Compound Name2-(3-cyclohexyloxy-4-hydroxy-5-methoxyphenyl)-11-methoxy-4-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
PubChem CID162833284
Molecular FormulaC36H44O7
Molecular Weight588.74 g/mol
Exact Mass588.31
IUPAC Name2-(3-cyclohexyloxy-4-hydroxy-5-methoxyphenyl)-11-methoxy-4-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCCCCCC1c2c(cc(OC)c3c2CCc2cc(O)ccc2-3)OC(c2cc(OC)c(O)c(OC3CCCCC3)c2)C1O
InChIInChI=1S/C36H44O7/c1-4-5-7-12-27-33-26-15-13-21-17-23(37)14-16-25(21)32(26)28(40-2)20-29(33)43-36(34(27)38)22-18-30(41-3)35(39)31(19-22)42-24-10-8-6-9-11-24/h14,16-20,24,27,34,36-39H,4-13,15H2,1-3H3
InChIKeyYQKFDVCFIZBFOU-UHFFFAOYSA-N
XLogP7.75
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-(3-cyclohexyloxy-4-hydroxy-5-methoxyphenyl)-11-methoxy-4-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The IUPAC name of 2-(3-cyclohexyloxy-4-hydroxy-5-methoxyphenyl)-11-methoxy-4-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (CID 162833284) is 2-(3-cyclohexyloxy-4-hydroxy-5-methoxyphenyl)-11-methoxy-4-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.
What is the SMILES notation for 2-(3-cyclohexyloxy-4-hydroxy-5-methoxyphenyl)-11-methoxy-4-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The canonical SMILES for 2-(3-cyclohexyloxy-4-hydroxy-5-methoxyphenyl)-11-methoxy-4-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is CCCCCC1c2c(cc(OC)c3c2CCc2cc(O)ccc2-3)OC(c2cc(OC)c(O)c(OC3CCCCC3)c2)C1O.
What is the InChIKey of 2-(3-cyclohexyloxy-4-hydroxy-5-methoxyphenyl)-11-methoxy-4-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The InChIKey is YQKFDVCFIZBFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O7/c1-4-5-7-12-27-33-26-15-13-21-17-23(37)14-16-25(21)32(26)28(40-2)20-29(33)43-36(34(27)38)22-18-30(41-3)35(39)31(19-22)42-24-10-8-6-9-11-24/h14,16-20,24,27,34,36-39H,4-13,15H2,1-3H3.
What are the key properties of 2-(3-cyclohexyloxy-4-hydroxy-5-methoxyphenyl)-11-methoxy-4-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
2-(3-cyclohexyloxy-4-hydroxy-5-methoxyphenyl)-11-methoxy-4-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol has a molecular weight of 588.74 g/mol, XLogP of 7.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyloxy-4-hydroxy-5-methoxyphenyl)-11-methoxy-4-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is sourced from PubChem (CID 162833284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).